Molecule SMILES: C1COC(=O)C=CN1
Rotational constants A, B, C (GHz): 3.68873, 1.95667, 1.35105
Dipole moment mu (Debye): 6.756
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 871.6183
Zero-point vibrational energy (Hartree): 0.121303
Internal energy at 0 K (Hartree): -399.836535
Internal energy at 298.15 K (Hartree): -399.829504
Enthalpy at 298.15 K (Hartree): -399.82856
Free energy at 298.15 K (Hartree): -399.867883
Heat capacity at 298.15 K (cal/mol K): 26.134
Atomization energy at 0 K (kcal/mol): -1498.3314772051
Atomization energy at 298.15 K (kcal/mol): -1507.250890131
Atomization enthalpy at 298.15 K (kcal/mol): -1515.548441638
Atomization free energy at 298.15 K (kcal/mol): -1397.367161632