Molecule SMILES: OC1C2C(O)C1C2C=O
Rotational constants A, B, C (GHz): 3.41085, 1.25187, 1.04235
Dipole moment mu (Debye): 1.9422
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1129.2212
Zero-point vibrational energy (Hartree): 0.135346
Internal energy at 0 K (Hartree): -458.907856
Internal energy at 298.15 K (Hartree): -458.899814
Enthalpy at 298.15 K (Hartree): -458.89887
Free energy at 298.15 K (Hartree): -458.940487
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1651.1663142271
Atomization energy at 298.15 K (kcal/mol): -1661.229048551
Atomization enthalpy at 298.15 K (kcal/mol): -1670.711964559
Atomization free energy at 298.15 K (kcal/mol): -1535.246576657