Molecule SMILES: OC1(CC#N)CC1C=O
Rotational constants A, B, C (GHz): 4.78654, 0.81839, 0.79832
Dipole moment mu (Debye): 1.5533
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1404.2405
Zero-point vibrational energy (Hartree): 0.12181
Internal energy at 0 K (Hartree): -437.892088
Internal energy at 298.15 K (Hartree): -437.882934
Enthalpy at 298.15 K (Hartree): -437.88199
Free energy at 298.15 K (Hartree): -437.926607
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1629.343433734
Atomization energy at 298.15 K (kcal/mol): -1637.819825306
Atomization enthalpy at 298.15 K (kcal/mol): -1646.709745309
Atomization free energy at 298.15 K (kcal/mol): -1521.241830795