Molecule SMILES: c1c(c([nH]n1)N)C=O
Rotational constants A, B, C (GHz): 3.49468, 1.88141, 1.22462
Dipole moment mu (Debye): 5.9431
Isotropic polarizability alpha (Bohr^3): 64.0
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 900.4481
Zero-point vibrational energy (Hartree): 0.097315
Internal energy at 0 K (Hartree): -394.811876
Internal energy at 298.15 K (Hartree): -394.804731
Enthalpy at 298.15 K (Hartree): -394.803786
Free energy at 298.15 K (Hartree): -394.843206
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1322.325242849
Atomization energy at 298.15 K (kcal/mol): -1329.395386752
Atomization enthalpy at 298.15 K (kcal/mol): -1336.50631874
Atomization free energy at 298.15 K (kcal/mol): -1234.36040372