Molecule SMILES: CC1CC2C1C1OC21C
Rotational constants A, B, C (GHz): 4.01646, 1.19433, 1.10973
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1203.6117
Zero-point vibrational energy (Hartree): 0.181736
Internal energy at 0 K (Hartree): -387.043369
Internal energy at 298.15 K (Hartree): -387.034921
Enthalpy at 298.15 K (Hartree): -387.033977
Free energy at 298.15 K (Hartree): -387.075953
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -2008.868407042
Atomization energy at 298.15 K (kcal/mol): -2022.2318387061
Atomization enthalpy at 298.15 K (kcal/mol): -2034.086738734
Atomization free energy at 298.15 K (kcal/mol): -1866.6893003491