Molecule SMILES: CC12OC3CC1CC2C3
Rotational constants A, B, C (GHz): 2.43093, 1.98867, 1.77423
Dipole moment mu (Debye): 1.1621
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 934.4546
Zero-point vibrational energy (Hartree): 0.185963
Internal energy at 0 K (Hartree): -387.112129
Internal energy at 298.15 K (Hartree): -387.105154
Enthalpy at 298.15 K (Hartree): -387.104209
Free energy at 298.15 K (Hartree): -387.142874
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -2052.015925882
Atomization energy at 298.15 K (kcal/mol): -2066.3036783031
Atomization enthalpy at 298.15 K (kcal/mol): -2078.157950822
Atomization free energy at 298.15 K (kcal/mol): -1908.682830138