Molecule SMILES: CCN=COC(=O)CN
Rotational constants A, B, C (GHz): 5.53138, 0.62326, 0.56764
Dipole moment mu (Debye): 1.3174
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1955.2697
Zero-point vibrational energy (Hartree): 0.157205
Internal energy at 0 K (Hartree): -456.369682
Internal energy at 298.15 K (Hartree): -456.359135
Enthalpy at 298.15 K (Hartree): -456.35819
Free energy at 298.15 K (Hartree): -456.406689
Heat capacity at 298.15 K (cal/mol K): 36.053
Atomization energy at 0 K (kcal/mol): -1779.7485559081
Atomization energy at 298.15 K (kcal/mol): -1790.015858166
Atomization enthalpy at 298.15 K (kcal/mol): -1800.684138675
Atomization free energy at 298.15 K (kcal/mol): -1652.843645784