Molecule SMILES: COC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.20825, 1.96571, 1.39997
Dipole moment mu (Debye): 2.2852
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 901.4625
Zero-point vibrational energy (Hartree): 0.129638
Internal energy at 0 K (Hartree): -383.714213
Internal energy at 298.15 K (Hartree): -383.706576
Enthalpy at 298.15 K (Hartree): -383.705632
Free energy at 298.15 K (Hartree): -383.746467
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1570.177492651
Atomization energy at 298.15 K (kcal/mol): -1579.605815376
Atomization enthalpy at 298.15 K (kcal/mol): -1588.496362888
Atomization free energy at 298.15 K (kcal/mol): -1463.404326265