Molecule SMILES: OC1CC2OC1CC2=O
Rotational constants A, B, C (GHz): 2.61471, 1.59431, 1.48383
Dipole moment mu (Debye): 3.2988
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 960.5454
Zero-point vibrational energy (Hartree): 0.137368
Internal energy at 0 K (Hartree): -458.985592
Internal energy at 298.15 K (Hartree): -458.978282
Enthalpy at 298.15 K (Hartree): -458.977338
Free energy at 298.15 K (Hartree): -459.017399
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1699.9463538511
Atomization energy at 298.15 K (kcal/mol): -1710.468424763
Atomization enthalpy at 298.15 K (kcal/mol): -1719.951340771
Atomization free energy at 298.15 K (kcal/mol): -1583.509548865