Molecule SMILES: CC1CC2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.41144, 1.82486, 1.34955
Dipole moment mu (Debye): 2.9149
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1012.0653
Zero-point vibrational energy (Hartree): 0.160648
Internal energy at 0 K (Hartree): -423.0369
Internal energy at 298.15 K (Hartree): -423.029089
Enthalpy at 298.15 K (Hartree): -423.028145
Free energy at 298.15 K (Hartree): -423.069464
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1868.4758184721
Atomization energy at 298.15 K (kcal/mol): -1880.4612403721
Atomization enthalpy at 298.15 K (kcal/mol): -1891.13014839
Atomization free energy at 298.15 K (kcal/mol): -1739.3990996991