Molecule SMILES: C1C=C(CO1)C(=O)CO
Rotational constants A, B, C (GHz): 4.12672, 0.93094, 0.77055
Dipole moment mu (Debye): 2.4811
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1415.0682
Zero-point vibrational energy (Hartree): 0.134273
Internal energy at 0 K (Hartree): -458.964836
Internal energy at 298.15 K (Hartree): -458.955769
Enthalpy at 298.15 K (Hartree): -458.954824
Free energy at 298.15 K (Hartree): -458.999666
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1686.9217770471
Atomization energy at 298.15 K (kcal/mol): -1696.341314646
Atomization enthalpy at 298.15 K (kcal/mol): -1705.823603145
Atomization free energy at 298.15 K (kcal/mol): -1572.381931768