Molecule SMILES: CC1OC1CC1CC1
Rotational constants A, B, C (GHz): 4.76219, 1.07227, 1.02778
Dipole moment mu (Debye): 1.7008
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3515
Electronic spatial extent r2 (Bohr^2): 1239.3541
Zero-point vibrational energy (Hartree): 0.176082
Internal energy at 0 K (Hartree): -348.975172
Internal energy at 298.15 K (Hartree): -348.966497
Enthalpy at 298.15 K (Hartree): -348.965552
Free energy at 298.15 K (Hartree): -349.00912
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1869.922226717
Atomization energy at 298.15 K (kcal/mol): -1882.254033585
Atomization enthalpy at 298.15 K (kcal/mol): -1893.515937608
Atomization free energy at 298.15 K (kcal/mol): -1737.726160705