Molecule SMILES: OC1COC1=O
Rotational constants A, B, C (GHz): 5.55098, 4.00493, 2.53231
Dipole moment mu (Debye): 3.0125
Isotropic polarizability alpha (Bohr^3): 39.11
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 481.5842
Zero-point vibrational energy (Hartree): 0.072889
Internal energy at 0 K (Hartree): -342.315546
Internal energy at 298.15 K (Hartree): -342.309972
Enthalpy at 298.15 K (Hartree): -342.309028
Free energy at 298.15 K (Hartree): -342.344721
Heat capacity at 298.15 K (cal/mol K): 18.879
Atomization energy at 0 K (kcal/mol): -991.715851109
Atomization energy at 298.15 K (kcal/mol): -997.10552591
Atomization enthalpy at 298.15 K (kcal/mol): -1002.43935241
Atomization free energy at 298.15 K (kcal/mol): -927.750721194