Molecule SMILES: OCCC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.13255, 1.04798, 0.86576
Dipole moment mu (Debye): 3.091
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1314.0565
Zero-point vibrational energy (Hartree): 0.134954
Internal energy at 0 K (Hartree): -458.952226
Internal energy at 298.15 K (Hartree): -458.943584
Enthalpy at 298.15 K (Hartree): -458.942639
Free energy at 298.15 K (Hartree): -458.98634
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1679.0088885571
Atomization energy at 298.15 K (kcal/mol): -1688.695117481
Atomization enthalpy at 298.15 K (kcal/mol): -1698.17740598
Atomization free energy at 298.15 K (kcal/mol): -1564.019746834