Molecule SMILES: CC1CC2(O)CC1C2=O
Rotational constants A, B, C (GHz): 2.4312, 1.56555, 1.3462
Dipole moment mu (Debye): 4.1536
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1054.7828
Zero-point vibrational energy (Hartree): 0.159104
Internal energy at 0 K (Hartree): -423.033173
Internal energy at 298.15 K (Hartree): -423.024787
Enthalpy at 298.15 K (Hartree): -423.023842
Free energy at 298.15 K (Hartree): -423.065701
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1866.137092429
Atomization energy at 298.15 K (kcal/mol): -1877.761696654
Atomization enthalpy at 298.15 K (kcal/mol): -1888.429977163
Atomization free energy at 298.15 K (kcal/mol): -1737.037783332