Molecule SMILES: CC1CC2C3CC3OC12
Rotational constants A, B, C (GHz): 2.80528, 1.57462, 1.40707
Dipole moment mu (Debye): 1.3717
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1041.9686
Zero-point vibrational energy (Hartree): 0.184215
Internal energy at 0 K (Hartree): -387.068517
Internal energy at 298.15 K (Hartree): -387.060765
Enthalpy at 298.15 K (Hartree): -387.059821
Free energy at 298.15 K (Hartree): -387.100815
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -2024.6490033741
Atomization energy at 298.15 K (kcal/mol): -2038.4491813021
Atomization enthalpy at 298.15 K (kcal/mol): -2050.30408133
Atomization free energy at 298.15 K (kcal/mol): -1882.2904291071