Molecule SMILES: CC1C2(O)CC2C1(C)C
Rotational constants A, B, C (GHz): 2.1991, 1.42894, 1.2859
Dipole moment mu (Debye): 1.1419
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1179.0065
Zero-point vibrational energy (Hartree): 0.203394
Internal energy at 0 K (Hartree): -388.269891
Internal energy at 298.15 K (Hartree): -388.259896
Enthalpy at 298.15 K (Hartree): -388.258951
Free energy at 298.15 K (Hartree): -388.303553
Heat capacity at 298.15 K (cal/mol K): 39.156
Atomization energy at 0 K (kcal/mol): -2150.670380826
Atomization energy at 298.15 K (kcal/mol): -2164.8401615551
Atomization enthalpy at 298.15 K (kcal/mol): -2177.880426084
Atomization free energy at 298.15 K (kcal/mol): -1995.796767063