Molecule SMILES: CNC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 4.94247, 1.09086, 0.89915
Dipole moment mu (Debye): 3.0925
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 1240.6834
Zero-point vibrational energy (Hartree): 0.112863
Internal energy at 0 K (Hartree): -450.100606
Internal energy at 298.15 K (Hartree): -450.092283
Enthalpy at 298.15 K (Hartree): -450.091338
Free energy at 298.15 K (Hartree): -450.133926
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1450.711074213
Atomization energy at 298.15 K (kcal/mol): -1458.819118002
Atomization enthalpy at 298.15 K (kcal/mol): -1467.115414491
Atomization free energy at 298.15 K (kcal/mol): -1347.874271784