Molecule SMILES: CC1(O)CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.33668, 1.20624, 1.13464
Dipole moment mu (Debye): 2.7128
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1143.9963
Zero-point vibrational energy (Hartree): 0.157507
Internal energy at 0 K (Hartree): -423.02041
Internal energy at 298.15 K (Hartree): -423.011827
Enthalpy at 298.15 K (Hartree): -423.010883
Free energy at 298.15 K (Hartree): -423.05379
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1858.1281950621
Atomization energy at 298.15 K (kcal/mol): -1869.6291800141
Atomization enthalpy at 298.15 K (kcal/mol): -1880.298088032
Atomization free energy at 298.15 K (kcal/mol): -1729.563523633