Molecule SMILES: CC1CC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.60852, 1.88623, 1.47292
Dipole moment mu (Debye): 2.7778
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 975.7708
Zero-point vibrational energy (Hartree): 0.174603
Internal energy at 0 K (Hartree): -349.027741
Internal energy at 298.15 K (Hartree): -349.018577
Enthalpy at 298.15 K (Hartree): -349.017633
Free energy at 298.15 K (Hartree): -349.061064
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1902.909747338
Atomization energy at 298.15 K (kcal/mol): -1914.934702305
Atomization enthalpy at 298.15 K (kcal/mol): -1926.197233837
Atomization free energy at 298.15 K (kcal/mol): -1770.321488201