Molecule SMILES: O=C(C1CO1)C1CCO1
Rotational constants A, B, C (GHz): 3.64822, 1.0609, 0.92633
Dipole moment mu (Debye): 3.0507
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1271.9237
Zero-point vibrational energy (Hartree): 0.134567
Internal energy at 0 K (Hartree): -458.922373
Internal energy at 298.15 K (Hartree): -458.913747
Enthalpy at 298.15 K (Hartree): -458.912803
Free energy at 298.15 K (Hartree): -458.957641
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1660.2758623801
Atomization energy at 298.15 K (kcal/mol): -1669.972131448
Atomization enthalpy at 298.15 K (kcal/mol): -1679.455047456
Atomization free energy at 298.15 K (kcal/mol): -1546.010866043