Molecule SMILES: OC1C2OC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.56361, 1.68849, 1.32162
Dipole moment mu (Debye): 2.9401
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 992.1669
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -458.926277
Internal energy at 298.15 K (Hartree): -458.918441
Enthalpy at 298.15 K (Hartree): -458.917496
Free energy at 298.15 K (Hartree): -458.958245
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1662.7256575161
Atomization energy at 298.15 K (kcal/mol): -1672.917658694
Atomization enthalpy at 298.15 K (kcal/mol): -1682.399947193
Atomization free energy at 298.15 K (kcal/mol): -1546.389881479