Molecule SMILES: CC1CC2(CC1O2)C=O
Rotational constants A, B, C (GHz): 3.38753, 1.24655, 1.11717
Dipole moment mu (Debye): 2.6258
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1150.0818
Zero-point vibrational energy (Hartree): 0.158808
Internal energy at 0 K (Hartree): -423.018394
Internal energy at 298.15 K (Hartree): -423.010145
Enthalpy at 298.15 K (Hartree): -423.009201
Free energy at 298.15 K (Hartree): -423.051478
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1856.8631369181
Atomization energy at 298.15 K (kcal/mol): -1868.5737098761
Atomization enthalpy at 298.15 K (kcal/mol): -1879.2426178941
Atomization free energy at 298.15 K (kcal/mol): -1728.112722825