Molecule SMILES: C1C(=C(CO1)C=O)CO
Rotational constants A, B, C (GHz): 2.19655, 1.30693, 0.85878
Dipole moment mu (Debye): 2.3477
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1296.4686
Zero-point vibrational energy (Hartree): 0.134734
Internal energy at 0 K (Hartree): -458.967197
Internal energy at 298.15 K (Hartree): -458.958101
Enthalpy at 298.15 K (Hartree): -458.957156
Free energy at 298.15 K (Hartree): -459.002146
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1688.4033257961
Atomization energy at 298.15 K (kcal/mol): -1697.8046656341
Atomization enthalpy at 298.15 K (kcal/mol): -1707.286954133
Atomization free energy at 298.15 K (kcal/mol): -1573.938154088