Molecule SMILES: OC1CC(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.56798, 1.54104, 1.16855
Dipole moment mu (Debye): 4.5081
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1073.266
Zero-point vibrational energy (Hartree): 0.135441
Internal energy at 0 K (Hartree): -458.990458
Internal energy at 298.15 K (Hartree): -458.982402
Enthalpy at 298.15 K (Hartree): -458.981458
Free energy at 298.15 K (Hartree): -459.023203
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1702.9998126451
Atomization energy at 298.15 K (kcal/mol): -1713.053761843
Atomization enthalpy at 298.15 K (kcal/mol): -1722.536677851
Atomization free energy at 298.15 K (kcal/mol): -1587.151611101