Molecule SMILES: c1c(noc1C#N)C=O
Rotational constants A, B, C (GHz): 7.63591, 0.87535, 0.78533
Dipole moment mu (Debye): 3.2874
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1296.0334
Zero-point vibrational energy (Hartree): 0.065514
Internal energy at 0 K (Hartree): -451.545136
Internal energy at 298.15 K (Hartree): -451.537827
Enthalpy at 298.15 K (Hartree): -451.536883
Free energy at 298.15 K (Hartree): -451.577623
Heat capacity at 298.15 K (cal/mol K): 25.201
Atomization energy at 0 K (kcal/mol): -1263.7089996501
Atomization energy at 298.15 K (kcal/mol): -1268.899754098
Atomization enthalpy at 298.15 K (kcal/mol): -1274.824694076
Atomization free energy at 298.15 K (kcal/mol): -1187.4515959341