Molecule SMILES: O=COC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.59382, 0.8442, 0.7467
Dipole moment mu (Debye): 3.1581
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1489.0288
Zero-point vibrational energy (Hartree): 0.13395
Internal energy at 0 K (Hartree): -458.93601
Internal energy at 298.15 K (Hartree): -458.927174
Enthalpy at 298.15 K (Hartree): -458.92623
Free energy at 298.15 K (Hartree): -458.971147
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1668.8332026131
Atomization energy at 298.15 K (kcal/mol): -1678.3976947911
Atomization enthalpy at 298.15 K (kcal/mol): -1687.880610799
Atomization free energy at 298.15 K (kcal/mol): -1554.4860025971