Molecule SMILES: O=C1CC2(O1)C1COC21
Rotational constants A, B, C (GHz): 5.30282, 1.07553, 1.0305
Dipole moment mu (Debye): 3.3949
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1132.0743
Zero-point vibrational energy (Hartree): 0.112199
Internal energy at 0 K (Hartree): -457.728277
Internal energy at 298.15 K (Hartree): -457.721182
Enthalpy at 298.15 K (Hartree): -457.720238
Free energy at 298.15 K (Hartree): -457.760088
Heat capacity at 298.15 K (cal/mol K): 27.09
Atomization energy at 0 K (kcal/mol): -1538.8214954301
Atomization energy at 298.15 K (kcal/mol): -1547.701375289
Atomization enthalpy at 298.15 K (kcal/mol): -1555.998299287
Atomization free energy at 298.15 K (kcal/mol): -1435.758162252