Molecule SMILES: CC12CC1C(=O)C2(C)C
Rotational constants A, B, C (GHz): 2.09397, 1.66629, 1.35028
Dipole moment mu (Debye): 3.3054
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1101.0282
Zero-point vibrational energy (Hartree): 0.180452
Internal energy at 0 K (Hartree): -387.097457
Internal energy at 298.15 K (Hartree): -387.087944
Enthalpy at 298.15 K (Hartree): -387.087
Free energy at 298.15 K (Hartree): -387.130936
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -2042.8091138341
Atomization energy at 298.15 K (kcal/mol): -2055.5042484131
Atomization enthalpy at 298.15 K (kcal/mol): -2067.359148441
Atomization free energy at 298.15 K (kcal/mol): -1901.1916276961