Molecule SMILES: OC1C(O)C1C(=O)C=O
Rotational constants A, B, C (GHz): 2.94297, 1.1316, 1.06804
Dipole moment mu (Debye): 1.154
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1156.9625
Zero-point vibrational energy (Hartree): 0.109887
Internal energy at 0 K (Hartree): -494.892554
Internal energy at 298.15 K (Hartree): -494.883916
Enthalpy at 298.15 K (Hartree): -494.882972
Free energy at 298.15 K (Hartree): -494.926285
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1505.2309386601
Atomization energy at 298.15 K (kcal/mol): -1513.141944623
Atomization enthalpy at 298.15 K (kcal/mol): -1521.438868621
Atomization free energy at 298.15 K (kcal/mol): -1403.1163990901