Molecule SMILES: C1C=C(COCO1)C=O
Rotational constants A, B, C (GHz): 3.30153, 1.18355, 0.90227
Dipole moment mu (Debye): 3.3065
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1236.2723
Zero-point vibrational energy (Hartree): 0.136239
Internal energy at 0 K (Hartree): -458.966233
Internal energy at 298.15 K (Hartree): -458.958158
Enthalpy at 298.15 K (Hartree): -458.957214
Free energy at 298.15 K (Hartree): -458.999519
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1687.7984071201
Atomization energy at 298.15 K (kcal/mol): -1697.840433647
Atomization enthalpy at 298.15 K (kcal/mol): -1707.323349655
Atomization free energy at 298.15 K (kcal/mol): -1572.289687945