Molecule SMILES: Cc1conc1N(=O)=O
Rotational constants A, B, C (GHz): 2.71279, 1.65702, 1.03521
Dipole moment mu (Debye): 4.8406
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1049.9283
Zero-point vibrational energy (Hartree): 0.088492
Internal energy at 0 K (Hartree): -489.788943
Internal energy at 298.15 K (Hartree): -489.781388
Enthalpy at 298.15 K (Hartree): -489.780443
Free energy at 298.15 K (Hartree): -489.821943
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1279.6816137361
Atomization energy at 298.15 K (kcal/mol): -1286.494478949
Atomization enthalpy at 298.15 K (kcal/mol): -1293.6047834281
Atomization free energy at 298.15 K (kcal/mol): -1190.119136693