Molecule SMILES: CC12CC1C(=O)C2(C)O
Rotational constants A, B, C (GHz): 2.12141, 1.70248, 1.39087
Dipole moment mu (Debye): 2.584
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1051.9001
Zero-point vibrational energy (Hartree): 0.156728
Internal energy at 0 K (Hartree): -423.024738
Internal energy at 298.15 K (Hartree): -423.015415
Enthalpy at 298.15 K (Hartree): -423.014471
Free energy at 298.15 K (Hartree): -423.058205
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1860.8440540141
Atomization energy at 298.15 K (kcal/mol): -1871.8806823061
Atomization enthalpy at 298.15 K (kcal/mol): -1882.5495903241
Atomization free energy at 298.15 K (kcal/mol): -1732.333975868