Molecule SMILES: O=C1C=CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.1329, 1.36308, 1.0326
Dipole moment mu (Debye): 4.9466
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.1207
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1066.9416
Zero-point vibrational energy (Hartree): 0.077335
Internal energy at 0 K (Hartree): -435.525121
Internal energy at 298.15 K (Hartree): -435.517649
Enthalpy at 298.15 K (Hartree): -435.516705
Free energy at 298.15 K (Hartree): -435.557874
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1399.7535783591
Atomization energy at 298.15 K (kcal/mol): -1405.731229093
Atomization enthalpy at 298.15 K (kcal/mol): -1412.249165076
Atomization free energy at 298.15 K (kcal/mol): -1317.2857180701