Molecule SMILES: OC1CC1(O)C1CCC1
Rotational constants A, B, C (GHz): 3.50655, 1.03252, 0.92732
Dipole moment mu (Debye): 2.2218
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1336.1361
Zero-point vibrational energy (Hartree): 0.181559
Internal energy at 0 K (Hartree): -424.190306
Internal energy at 298.15 K (Hartree): -424.181114
Enthalpy at 298.15 K (Hartree): -424.18017
Free energy at 298.15 K (Hartree): -424.224313
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1964.3968442121
Atomization energy at 298.15 K (kcal/mol): -1977.292781671
Atomization enthalpy at 298.15 K (kcal/mol): -1989.147681699
Atomization free energy at 298.15 K (kcal/mol): -1822.854659154