Molecule SMILES: c1c(onc1C#N)C=O
Rotational constants A, B, C (GHz): 7.55097, 0.88499, 0.79215
Dipole moment mu (Debye): 3.6801
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): -0.1113
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1286.5095
Zero-point vibrational energy (Hartree): 0.065706
Internal energy at 0 K (Hartree): -451.548634
Internal energy at 298.15 K (Hartree): -451.541403
Enthalpy at 298.15 K (Hartree): -451.540458
Free energy at 298.15 K (Hartree): -451.580939
Heat capacity at 298.15 K (cal/mol K): 25.099
Atomization energy at 0 K (kcal/mol): -1265.904026132
Atomization energy at 298.15 K (kcal/mol): -1271.1437262821
Atomization enthalpy at 298.15 K (kcal/mol): -1277.0680387511
Atomization free energy at 298.15 K (kcal/mol): -1189.532415778