Molecule SMILES: N=C1C=NOC=N1
Rotational constants A, B, C (GHz): 5.95899, 2.91759, 1.95862
Dipole moment mu (Debye): 1.441
Isotropic polarizability alpha (Bohr^3): 52.35
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 584.587
Zero-point vibrational energy (Hartree): 0.068464
Internal energy at 0 K (Hartree): -355.468067
Internal energy at 298.15 K (Hartree): -355.462839
Enthalpy at 298.15 K (Hartree): -355.461895
Free energy at 298.15 K (Hartree): -355.49728
Heat capacity at 298.15 K (cal/mol K): 18.82
Atomization energy at 0 K (kcal/mol): -1010.77267193
Atomization energy at 298.15 K (kcal/mol): -1016.379464845
Atomization enthalpy at 298.15 K (kcal/mol): -1021.712663836
Atomization free energy at 298.15 K (kcal/mol): -943.977476425