Molecule SMILES: C1C=C(CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.05277, 1.25136, 0.89747
Dipole moment mu (Debye): 1.3601
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1211.131
Zero-point vibrational energy (Hartree): 0.111065
Internal energy at 0 K (Hartree): -457.777638
Internal energy at 298.15 K (Hartree): -457.769283
Enthalpy at 298.15 K (Hartree): -457.768339
Free energy at 298.15 K (Hartree): -457.811763
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1569.7959671791
Atomization energy at 298.15 K (kcal/mol): -1577.885185698
Atomization enthalpy at 298.15 K (kcal/mol): -1586.1821096961
Atomization free energy at 298.15 K (kcal/mol): -1468.184689827