Molecule SMILES: CN1C=NOC1=N
Rotational constants A, B, C (GHz): 4.18894, 3.44385, 1.91264
Dipole moment mu (Debye): 3.5698
Isotropic polarizability alpha (Bohr^3): 52.72
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 625.4992
Zero-point vibrational energy (Hartree): 0.090913
Internal energy at 0 K (Hartree): -356.684693
Internal energy at 298.15 K (Hartree): -356.678225
Enthalpy at 298.15 K (Hartree): -356.677281
Free energy at 298.15 K (Hartree): -356.716883
Heat capacity at 298.15 K (cal/mol K): 22.06
Atomization energy at 0 K (kcal/mol): -1146.36481665
Atomization energy at 298.15 K (kcal/mol): -1152.970603893
Atomization enthalpy at 298.15 K (kcal/mol): -1159.489794894
Atomization free energy at 298.15 K (kcal/mol): -1068.066753666