Molecule SMILES: CN(C=N)c1ccon1
Rotational constants A, B, C (GHz): 4.23937, 1.10541, 0.88169
Dipole moment mu (Debye): 2.6578
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1250.5154
Zero-point vibrational energy (Hartree): 0.12537
Internal energy at 0 K (Hartree): -434.05918
Internal energy at 298.15 K (Hartree): -434.050936
Enthalpy at 298.15 K (Hartree): -434.049992
Free energy at 298.15 K (Hartree): -434.09278
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1573.320057723
Atomization energy at 298.15 K (kcal/mol): -1582.366854976
Atomization enthalpy at 298.15 K (kcal/mol): -1591.256774979
Atomization free energy at 298.15 K (kcal/mol): -1464.281583847