Molecule SMILES: CC12CC1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.59841, 1.57362, 1.38147
Dipole moment mu (Debye): 2.1443
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 984.7754
Zero-point vibrational energy (Hartree): 0.160377
Internal energy at 0 K (Hartree): -385.810901
Internal energy at 298.15 K (Hartree): -385.803995
Enthalpy at 298.15 K (Hartree): -385.803051
Free energy at 298.15 K (Hartree): -385.841739
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1863.3352647441
Atomization energy at 298.15 K (kcal/mol): -1875.8892097981
Atomization enthalpy at 298.15 K (kcal/mol): -1886.558117816
Atomization free energy at 298.15 K (kcal/mol): -1733.4314891091