Molecule SMILES: CC12CC1C1COC21C
Rotational constants A, B, C (GHz): 2.46585, 1.83722, 1.35961
Dipole moment mu (Debye): 1.71
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1042.03
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -387.043133
Internal energy at 298.15 K (Hartree): -387.034746
Enthalpy at 298.15 K (Hartree): -387.033802
Free energy at 298.15 K (Hartree): -387.075336
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -2008.7203149181
Atomization energy at 298.15 K (kcal/mol): -2022.1220246311
Atomization enthalpy at 298.15 K (kcal/mol): -2033.976924659
Atomization free energy at 298.15 K (kcal/mol): -1866.3021272961