Molecule SMILES: C1CC1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.21702, 1.49117, 1.15169
Dipole moment mu (Debye): 1.1725
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1038.8528
Zero-point vibrational energy (Hartree): 0.12862
Internal energy at 0 K (Hartree): -383.74386
Internal energy at 298.15 K (Hartree): -383.735588
Enthalpy at 298.15 K (Hartree): -383.734643
Free energy at 298.15 K (Hartree): -383.777593
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1588.781251974
Atomization energy at 298.15 K (kcal/mol): -1597.811106484
Atomization enthalpy at 298.15 K (kcal/mol): -1606.701026487
Atomization free energy at 298.15 K (kcal/mol): -1482.9361713991