Molecule SMILES: OCC(=O)C1OCC1=O
Rotational constants A, B, C (GHz): 3.02548, 1.13096, 0.91949
Dipole moment mu (Debye): 2.6128
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1235.4517
Zero-point vibrational energy (Hartree): 0.109315
Internal energy at 0 K (Hartree): -494.894825
Internal energy at 298.15 K (Hartree): -494.886009
Enthalpy at 298.15 K (Hartree): -494.885065
Free energy at 298.15 K (Hartree): -494.92957
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1506.6560115991
Atomization energy at 298.15 K (kcal/mol): -1514.45532096
Atomization enthalpy at 298.15 K (kcal/mol): -1522.752244958
Atomization free energy at 298.15 K (kcal/mol): -1405.1777661551