O=[N+]([O-])c1cccc(O)c1
Thermodynamics
| Enthalpy |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 298.31 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 308.23 | kJ mol-1 |
| Heat Capacity at Constant Pressure |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 102.00 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 135.26 | J mol-1 K-1 |
| Entropy |
| Translational | 170.29 | J mol-1 K-1 |
| Rotational | 123.57 | J mol-1 K-1 |
| Vibrational | 88.57 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 382.43 | J mol-1 K-1 |
| Other properties |
| Heat of Formation | -123.62 | kJ mol-1 |
15 15 0 0 0 0 0 0 0 0999 V2000
-1.6422 2.1978 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 0.9884 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 -0.1706 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 -1.3543 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 -1.3949 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 -0.2338 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 0.9681 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 -0.2802 -0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 0.6884 -0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 -1.2878 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 2.0891 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 -0.1524 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -2.2664 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 -2.3423 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 1.8899 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 2 0
7 2 1 0
11 1 1 0
12 3 1 0
13 4 1 0
14 5 1 0
15 7 1 0
M CHG 2 8 1 9 -1
M END