Molecule SMILES: C1C=CC(=O)OCC1=O
Rotational constants A, B, C (GHz): 3.38008, 1.3285, 1.03589
Dipole moment mu (Debye): 2.5902
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1093.2883
Zero-point vibrational energy (Hartree): 0.112692
Internal energy at 0 K (Hartree): -457.811498
Internal energy at 298.15 K (Hartree): -457.80384
Enthalpy at 298.15 K (Hartree): -457.802896
Free energy at 298.15 K (Hartree): -457.844247
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1591.043421919
Atomization energy at 298.15 K (kcal/mol): -1599.570014211
Atomization enthalpy at 298.15 K (kcal/mol): -1607.866938209
Atomization free energy at 298.15 K (kcal/mol): -1488.568692183