Molecule SMILES: CC1CC(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.36485, 1.56944, 1.14918
Dipole moment mu (Debye): 2.7732
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1086.7571
Zero-point vibrational energy (Hartree): 0.176666
Internal energy at 0 K (Hartree): -349.054775
Internal energy at 298.15 K (Hartree): -349.046294
Enthalpy at 298.15 K (Hartree): -349.04535
Free energy at 298.15 K (Hartree): -349.087607
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1919.8738256441
Atomization energy at 298.15 K (kcal/mol): -1932.3273692581
Atomization enthalpy at 298.15 K (kcal/mol): -1943.58990079
Atomization free energy at 298.15 K (kcal/mol): -1786.9774595881