Molecule SMILES: CC1(C)C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.2471, 1.82167, 1.58468
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1002.6014
Zero-point vibrational energy (Hartree): 0.18169
Internal energy at 0 K (Hartree): -387.046907
Internal energy at 298.15 K (Hartree): -387.03843
Enthalpy at 298.15 K (Hartree): -387.037486
Free energy at 298.15 K (Hartree): -387.078933
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2011.088533884
Atomization energy at 298.15 K (kcal/mol): -2024.4337677871
Atomization enthalpy at 298.15 K (kcal/mol): -2036.288667815
Atomization free energy at 298.15 K (kcal/mol): -1868.5592771691