Molecule SMILES: CCCOC(=O)C=O
Rotational constants A, B, C (GHz): 4.76226, 0.94487, 0.80018
Dipole moment mu (Debye): 2.05
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1389.9216
Zero-point vibrational energy (Hartree): 0.127646
Internal energy at 0 K (Hartree): -420.913192
Internal energy at 298.15 K (Hartree): -420.904034
Enthalpy at 298.15 K (Hartree): -420.90309
Free energy at 298.15 K (Hartree): -420.948629
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1558.362753199
Atomization energy at 298.15 K (kcal/mol): -1566.836007226
Atomization enthalpy at 298.15 K (kcal/mol): -1575.7265547381
Atomization free energy at 298.15 K (kcal/mol): -1453.330924288