MolCalc

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[C-]#C[N+](C)(C)C

Thermodynamics

Enthalpy
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational348.14kJ mol-1
Total (Trans. + Rot. + Vib.)358.05kJ mol-1
Heat Capacity at Constant Pressure
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational84.01J mol-1 K-1
Total (Trans. + Rot. + Vib.)117.27J mol-1 K-1
Entropy
Translational163.87J mol-1 K-1
Rotational110.75J mol-1 K-1
Vibrational63.92J mol-1 K-1
Total (Trans. + Rot. + Vib.)338.53J mol-1 K-1
Other properties
Heat of Formation468.99kJ mol-1


 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.0232    0.1009    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -0.3528    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.8191   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.0661    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -1.8729   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -0.5343   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -0.7387   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    0.2812    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.3973    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.2624    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.2401    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.1059    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.5754    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    1.4144   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    2.5918   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  3  1  0
  6  3  1  0
  7  3  1  0
  8  2  1  0
  9  2  1  0
 10  2  1  0
 11  4  1  0
 12  4  1  0
 13  4  1  0
 14  1  1  0
 15 14  3  0
M  CHG  2   1   1  15  -1
M  END

Vibrational Frequencies

Vibrations

Molecular Orbitals

Orbitals

Polarity and Solvations