Molecule SMILES: CCN=COC(=O)CO
Rotational constants A, B, C (GHz): 5.63286, 0.62523, 0.5687
Dipole moment mu (Debye): 2.3531
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1916.5768
Zero-point vibrational energy (Hartree): 0.144469
Internal energy at 0 K (Hartree): -476.248251
Internal energy at 298.15 K (Hartree): -476.238012
Enthalpy at 298.15 K (Hartree): -476.237067
Free energy at 298.15 K (Hartree): -476.284775
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1715.820449024
Atomization energy at 298.15 K (kcal/mol): -1725.39247131
Atomization enthalpy at 298.15 K (kcal/mol): -1735.4677558141
Atomization free energy at 298.15 K (kcal/mol): -1595.350016186