Molecule SMILES: OC1C(O)C1C=O
Rotational constants A, B, C (GHz): 4.17644, 2.00774, 1.73458
Dipole moment mu (Debye): 4.7121
Isotropic polarizability alpha (Bohr^3): 51.54
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 735.3824
Zero-point vibrational energy (Hartree): 0.099911
Internal energy at 0 K (Hartree): -381.565482
Internal energy at 298.15 K (Hartree): -381.558319
Enthalpy at 298.15 K (Hartree): -381.557374
Free energy at 298.15 K (Hartree): -381.596758
Heat capacity at 298.15 K (cal/mol K): 25.567
Atomization energy at 0 K (kcal/mol): -1244.362269671
Atomization energy at 298.15 K (kcal/mol): -1251.421118412
Atomization enthalpy at 298.15 K (kcal/mol): -1258.532677909
Atomization free energy at 298.15 K (kcal/mol): -1159.2174559881