Molecule SMILES: c1conc1N(=O)=O
Rotational constants A, B, C (GHz): 5.57739, 1.70264, 1.30443
Dipole moment mu (Debye): 4.6226
Isotropic polarizability alpha (Bohr^3): 51.71
HOMO energy (Hartree): -0.3041
LUMO energy (Hartree): -0.1019
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 817.5126
Zero-point vibrational energy (Hartree): 0.060603
Internal energy at 0 K (Hartree): -450.493176
Internal energy at 298.15 K (Hartree): -450.487223
Enthalpy at 298.15 K (Hartree): -450.486279
Free energy at 298.15 K (Hartree): -450.524101
Heat capacity at 298.15 K (cal/mol K): 20.802
Atomization energy at 0 K (kcal/mol): -998.275830195
Atomization energy at 298.15 K (kcal/mol): -1003.427679085
Atomization enthalpy at 298.15 K (kcal/mol): -1008.760250567
Atomization free energy at 298.15 K (kcal/mol): -929.909352154