Molecule SMILES: CC12CC1C1COC21
Rotational constants A, B, C (GHz): 4.12346, 1.911, 1.71806
Dipole moment mu (Debye): 1.7834
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 837.7956
Zero-point vibrational energy (Hartree): 0.154526
Internal energy at 0 K (Hartree): -347.745384
Internal energy at 298.15 K (Hartree): -347.738523
Enthalpy at 298.15 K (Hartree): -347.737579
Free energy at 298.15 K (Hartree): -347.77598
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1726.0708085391
Atomization energy at 298.15 K (kcal/mol): -1737.7638112451
Atomization enthalpy at 298.15 K (kcal/mol): -1747.840350767
Atomization free energy at 298.15 K (kcal/mol): -1605.1422941311