Molecule SMILES: CC1=CC2NC1C2=O
Rotational constants A, B, C (GHz): 3.45588, 1.9881, 1.71949
Dipole moment mu (Debye): 3.3251
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 813.7718
Zero-point vibrational energy (Hartree): 0.119554
Internal energy at 0 K (Hartree): -362.638283
Internal energy at 298.15 K (Hartree): -362.631522
Enthalpy at 298.15 K (Hartree): -362.630578
Free energy at 298.15 K (Hartree): -362.669139
Heat capacity at 298.15 K (cal/mol K): 25.889
Atomization energy at 0 K (kcal/mol): -1510.6024157
Atomization energy at 298.15 K (kcal/mol): -1519.6918835651
Atomization enthalpy at 298.15 K (kcal/mol): -1527.989435072
Atomization free energy at 298.15 K (kcal/mol): -1409.585389371