Molecule SMILES: CC1CC1OCC1CO1
Rotational constants A, B, C (GHz): 3.88167, 0.76038, 0.70965
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1670.6049
Zero-point vibrational energy (Hartree): 0.18044
Internal energy at 0 K (Hartree): -424.175816
Internal energy at 298.15 K (Hartree): -424.166105
Enthalpy at 298.15 K (Hartree): -424.16516
Free energy at 298.15 K (Hartree): -424.211783
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1955.3042388021
Atomization energy at 298.15 K (kcal/mol): -1967.8744990901
Atomization enthalpy at 298.15 K (kcal/mol): -1979.7287716091
Atomization free energy at 298.15 K (kcal/mol): -1814.9919713841