Molecule SMILES: CC(OC1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.17315, 0.99966, 0.85279
Dipole moment mu (Debye): 2.325
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1423.1974
Zero-point vibrational energy (Hartree): 0.180415
Internal energy at 0 K (Hartree): -424.175516
Internal energy at 298.15 K (Hartree): -424.165993
Enthalpy at 298.15 K (Hartree): -424.165049
Free energy at 298.15 K (Hartree): -424.21086
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -1955.1159861021
Atomization energy at 298.15 K (kcal/mol): -1967.8042180821
Atomization enthalpy at 298.15 K (kcal/mol): -1979.65911811
Atomization free energy at 298.15 K (kcal/mol): -1814.4127805771