Molecule SMILES: CC1C2C3CC3(O)C12C
Rotational constants A, B, C (GHz): 2.08036, 1.68623, 1.47865
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1070.4535
Zero-point vibrational energy (Hartree): 0.181142
Internal energy at 0 K (Hartree): -387.049572
Internal energy at 298.15 K (Hartree): -387.040389
Enthalpy at 298.15 K (Hartree): -387.039445
Free energy at 298.15 K (Hartree): -387.082639
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -2012.7608453691
Atomization energy at 298.15 K (kcal/mol): -2025.6630579181
Atomization enthalpy at 298.15 K (kcal/mol): -2037.517957946
Atomization free energy at 298.15 K (kcal/mol): -1870.884825523