Molecule SMILES: CC1C2(O)CC(C)C12C
Rotational constants A, B, C (GHz): 1.8957, 1.45344, 1.34837
Dipole moment mu (Debye): 1.1415
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1196.671
Zero-point vibrational energy (Hartree): 0.203626
Internal energy at 0 K (Hartree): -388.269689
Internal energy at 298.15 K (Hartree): -388.259388
Enthalpy at 298.15 K (Hartree): -388.258444
Free energy at 298.15 K (Hartree): -388.303881
Heat capacity at 298.15 K (cal/mol K): 39.179
Atomization energy at 0 K (kcal/mol): -2150.5436240081
Atomization energy at 298.15 K (kcal/mol): -2164.521386983
Atomization enthalpy at 298.15 K (kcal/mol): -2177.562279021
Atomization free energy at 298.15 K (kcal/mol): -1996.002590015