Molecule SMILES: CCN=CNC(=N)OC
Rotational constants A, B, C (GHz): 5.50886, 0.62162, 0.56449
Dipole moment mu (Debye): 2.4923
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1984.4605
Zero-point vibrational energy (Hartree): 0.16969
Internal energy at 0 K (Hartree): -436.480417
Internal energy at 298.15 K (Hartree): -436.46992
Enthalpy at 298.15 K (Hartree): -436.468976
Free energy at 298.15 K (Hartree): -436.516842
Heat capacity at 298.15 K (cal/mol K): 36.792
Atomization energy at 0 K (kcal/mol): -1836.964826528
Atomization energy at 298.15 K (kcal/mol): -1848.15205698
Atomization enthalpy at 298.15 K (kcal/mol): -1859.413961003
Atomization free energy at 298.15 K (kcal/mol): -1702.957142033