Molecule SMILES: CN=C1C=NOC(N)=N1
Rotational constants A, B, C (GHz): 3.052, 1.36393, 0.94844
Dipole moment mu (Debye): 3.3097
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1179.1663
Zero-point vibrational energy (Hartree): 0.112526
Internal energy at 0 K (Hartree): -450.117073
Internal energy at 298.15 K (Hartree): -450.108625
Enthalpy at 298.15 K (Hartree): -450.107681
Free energy at 298.15 K (Hartree): -450.150652
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1461.044264916
Atomization energy at 298.15 K (kcal/mol): -1469.07387008
Atomization enthalpy at 298.15 K (kcal/mol): -1477.370794078
Atomization free energy at 298.15 K (kcal/mol): -1358.369987318