Molecule SMILES: CC1C(=O)C2(C)CC12O
Rotational constants A, B, C (GHz): 1.97828, 1.79445, 1.14963
Dipole moment mu (Debye): 3.598
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1131.4461
Zero-point vibrational energy (Hartree): 0.156438
Internal energy at 0 K (Hartree): -423.023252
Internal energy at 298.15 K (Hartree): -423.01357
Enthalpy at 298.15 K (Hartree): -423.012626
Free energy at 298.15 K (Hartree): -423.057401
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -1859.9115756401
Atomization energy at 298.15 K (kcal/mol): -1870.7229282011
Atomization enthalpy at 298.15 K (kcal/mol): -1881.391836219
Atomization free energy at 298.15 K (kcal/mol): -1731.8294586321