Molecule SMILES: CN=C(c1cnco1)N
Rotational constants A, B, C (GHz): 4.44757, 1.06128, 0.86812
Dipole moment mu (Debye): 2.8357
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1291.4924
Zero-point vibrational energy (Hartree): 0.125239
Internal energy at 0 K (Hartree): -434.097653
Internal energy at 298.15 K (Hartree): -434.089226
Enthalpy at 298.15 K (Hartree): -434.088282
Free energy at 298.15 K (Hartree): -434.131211
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1597.46221148
Atomization energy at 298.15 K (kcal/mol): -1606.394174586
Atomization enthalpy at 298.15 K (kcal/mol): -1615.284094589
Atomization free energy at 298.15 K (kcal/mol): -1488.397382226