Molecule SMILES: CN=C1C=NNC(C)=N1
Rotational constants A, B, C (GHz): 3.71218, 1.18474, 0.90832
Dipole moment mu (Debye): 4.0962
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1275.0689
Zero-point vibrational energy (Hartree): 0.136229
Internal energy at 0 K (Hartree): -414.19586
Internal energy at 298.15 K (Hartree): -414.186955
Enthalpy at 298.15 K (Hartree): -414.186011
Free energy at 298.15 K (Hartree): -414.230183
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1646.817049348
Atomization energy at 298.15 K (kcal/mol): -1656.337615896
Atomization enthalpy at 298.15 K (kcal/mol): -1665.820531904
Atomization free energy at 298.15 K (kcal/mol): -1531.494700346