Molecule SMILES: CC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 3.36447, 1.63374, 1.34314
Dipole moment mu (Debye): 5.7175
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 921.2406
Zero-point vibrational energy (Hartree): 0.092825
Internal energy at 0 K (Hartree): -398.595638
Internal energy at 298.15 K (Hartree): -398.587614
Enthalpy at 298.15 K (Hartree): -398.58667
Free energy at 298.15 K (Hartree): -398.628955
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1347.5090615461
Atomization energy at 298.15 K (kcal/mol): -1354.028252547
Atomization enthalpy at 298.15 K (kcal/mol): -1361.139812044
Atomization free energy at 298.15 K (kcal/mol): -1261.151272966