Molecule SMILES: CCC12CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.20759, 1.50744, 1.06497
Dipole moment mu (Debye): 3.8346
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1186.6063
Zero-point vibrational energy (Hartree): 0.15693
Internal energy at 0 K (Hartree): -423.020437
Internal energy at 298.15 K (Hartree): -423.010934
Enthalpy at 298.15 K (Hartree): -423.00999
Free energy at 298.15 K (Hartree): -423.055191
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1858.1451378051
Atomization energy at 298.15 K (kcal/mol): -1869.0688144771
Atomization enthalpy at 298.15 K (kcal/mol): -1879.7377224951
Atomization free energy at 298.15 K (kcal/mol): -1730.442663742