Molecule SMILES: CC1CC2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.16201, 1.58611, 1.4348
Dipole moment mu (Debye): 2.2117
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1052.588
Zero-point vibrational energy (Hartree): 0.157829
Internal energy at 0 K (Hartree): -423.022506
Internal energy at 298.15 K (Hartree): -423.013702
Enthalpy at 298.15 K (Hartree): -423.012758
Free energy at 298.15 K (Hartree): -423.056041
Heat capacity at 298.15 K (cal/mol K): 33.439
Atomization energy at 0 K (kcal/mol): -1859.4434539261
Atomization energy at 298.15 K (kcal/mol): -1870.8057593891
Atomization enthalpy at 298.15 K (kcal/mol): -1881.4746674071
Atomization free energy at 298.15 K (kcal/mol): -1730.9760463921