Molecule SMILES: OC(COC=O)C1CO1
Rotational constants A, B, C (GHz): 2.82913, 0.95124, 0.77677
Dipole moment mu (Debye): 2.0611
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1424.0708
Zero-point vibrational energy (Hartree): 0.133816
Internal energy at 0 K (Hartree): -496.084437
Internal energy at 298.15 K (Hartree): -496.075103
Enthalpy at 298.15 K (Hartree): -496.074159
Free energy at 298.15 K (Hartree): -496.120065
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1625.2966281931
Atomization energy at 298.15 K (kcal/mol): -1634.54799338
Atomization enthalpy at 298.15 K (kcal/mol): -1644.030909388
Atomization free energy at 298.15 K (kcal/mol): -1511.001511424