Molecule SMILES: C1C(=C(CO1)C=O)C=O
Rotational constants A, B, C (GHz): 2.36031, 1.35212, 0.86896
Dipole moment mu (Debye): 0.604
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.1129
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1235.3452
Zero-point vibrational energy (Hartree): 0.11087
Internal energy at 0 K (Hartree): -457.781542
Internal energy at 298.15 K (Hartree): -457.772965
Enthalpy at 298.15 K (Hartree): -457.772021
Free energy at 298.15 K (Hartree): -457.815992
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1572.2457623151
Atomization energy at 298.15 K (kcal/mol): -1580.195673836
Atomization enthalpy at 298.15 K (kcal/mol): -1588.492597834
Atomization free energy at 298.15 K (kcal/mol): -1470.838425388