Molecule SMILES: CC1CC2CC2(O1)C=O
Rotational constants A, B, C (GHz): 3.58564, 1.17271, 1.02871
Dipole moment mu (Debye): 3.2308
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1210.0242
Zero-point vibrational energy (Hartree): 0.158357
Internal energy at 0 K (Hartree): -423.036081
Internal energy at 298.15 K (Hartree): -423.0276
Enthalpy at 298.15 K (Hartree): -423.026656
Free energy at 298.15 K (Hartree): -423.069239
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1867.9618886011
Atomization energy at 298.15 K (kcal/mol): -1879.5268794711
Atomization enthalpy at 298.15 K (kcal/mol): -1890.195787489
Atomization free energy at 298.15 K (kcal/mol): -1739.2579101741