Molecule SMILES: O=CC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.85375, 1.12997, 1.01004
Dipole moment mu (Debye): 4.0931
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1183.0913
Zero-point vibrational energy (Hartree): 0.099215
Internal energy at 0 K (Hartree): -436.701652
Internal energy at 298.15 K (Hartree): -436.693125
Enthalpy at 298.15 K (Hartree): -436.692181
Free energy at 298.15 K (Hartree): -436.735882
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1510.1857497241
Atomization energy at 298.15 K (kcal/mol): -1517.278483951
Atomization enthalpy at 298.15 K (kcal/mol): -1524.982411944
Atomization free energy at 298.15 K (kcal/mol): -1415.273758456