O=[N+]([O-])c1ccc(O)cc1
Thermodynamics
| Enthalpy |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 298.74 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 308.65 | 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 | 101.11 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 134.37 | J mol-1 K-1 |
| Entropy |
| Translational | 170.29 | J mol-1 K-1 |
| Rotational | 123.03 | J mol-1 K-1 |
| Vibrational | 85.14 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 378.45 | J mol-1 K-1 |
| Other properties |
| Heat of Formation | -132.59 | kJ mol-1 |
15 15 0 0 0 0 0 0 0 0999 V2000
2.9679 -0.1869 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 -0.1404 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -1.2882 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -1.1519 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 0.1207 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 1.2627 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 1.1398 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 0.2611 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 -0.7340 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.3678 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -1.0966 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -2.2893 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 -2.0547 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 2.2664 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 2.0327 0.2222 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
5 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 6 1 0
15 7 1 0
M CHG 2 8 1 9 -1
M END