Molecule SMILES: CC1(C)C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.37775, 1.5024, 1.23652
Dipole moment mu (Debye): 3.2292
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1139.7182
Zero-point vibrational energy (Hartree): 0.180241
Internal energy at 0 K (Hartree): -387.096473
Internal energy at 298.15 K (Hartree): -387.086812
Enthalpy at 298.15 K (Hartree): -387.085868
Free energy at 298.15 K (Hartree): -387.130459
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -2042.1916449781
Atomization energy at 298.15 K (kcal/mol): -2054.7939082251
Atomization enthalpy at 298.15 K (kcal/mol): -2066.648808253
Atomization free energy at 298.15 K (kcal/mol): -1900.892305903