Molecule SMILES: CC1C2CC3(O)C2C13C
Rotational constants A, B, C (GHz): 2.30621, 1.72998, 1.33633
Dipole moment mu (Debye): 1.1955
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1073.3756
Zero-point vibrational energy (Hartree): 0.18165
Internal energy at 0 K (Hartree): -387.046118
Internal energy at 298.15 K (Hartree): -387.037311
Enthalpy at 298.15 K (Hartree): -387.036366
Free energy at 298.15 K (Hartree): -387.078742
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -2010.593429283
Atomization energy at 298.15 K (kcal/mol): -2023.7315852161
Atomization enthalpy at 298.15 K (kcal/mol): -2035.585857735
Atomization free energy at 298.15 K (kcal/mol): -1868.43942295