Molecule SMILES: OC1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 3.75375, 1.8129, 1.44193
Dipole moment mu (Debye): 2.982
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 863.9937
Zero-point vibrational energy (Hartree): 0.130822
Internal energy at 0 K (Hartree): -420.810333
Internal energy at 298.15 K (Hartree): -420.803222
Enthalpy at 298.15 K (Hartree): -420.802278
Free energy at 298.15 K (Hartree): -420.841065
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1493.8178049681
Atomization energy at 298.15 K (kcal/mol): -1503.575569918
Atomization enthalpy at 298.15 K (kcal/mol): -1512.46611743
Atomization free energy at 298.15 K (kcal/mol): -1385.833546212