Molecule SMILES: CN=C1C=NNN=N1
Rotational constants A, B, C (GHz): 5.32134, 1.65742, 1.27846
Dipole moment mu (Debye): 1.751
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 894.67
Zero-point vibrational energy (Hartree): 0.096144
Internal energy at 0 K (Hartree): -390.898753
Internal energy at 298.15 K (Hartree): -390.891594
Enthalpy at 298.15 K (Hartree): -390.89065
Free energy at 298.15 K (Hartree): -390.931018
Heat capacity at 298.15 K (cal/mol K): 24.971
Atomization energy at 0 K (kcal/mol): -1215.966232403
Atomization energy at 298.15 K (kcal/mol): -1223.026963671
Atomization enthalpy at 298.15 K (kcal/mol): -1230.138523168
Atomization free energy at 298.15 K (kcal/mol): -1128.227924023