Molecule SMILES: OC1COC=NCC=C1
Rotational constants A, B, C (GHz): 2.56659, 1.49479, 1.064
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1127.5878
Zero-point vibrational energy (Hartree): 0.149182
Internal energy at 0 K (Hartree): -439.067824
Internal energy at 298.15 K (Hartree): -439.059539
Enthalpy at 298.15 K (Hartree): -439.058595
Free energy at 298.15 K (Hartree): -439.100952
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1739.276735444
Atomization energy at 298.15 K (kcal/mol): -1750.075537825
Atomization enthalpy at 298.15 K (kcal/mol): -1760.1514498381
Atomization free energy at 298.15 K (kcal/mol): -1616.931305714