Molecule SMILES: N=C1C=NON=N1
Rotational constants A, B, C (GHz): 5.84091, 2.97776, 1.97227
Dipole moment mu (Debye): 1.2311
Isotropic polarizability alpha (Bohr^3): 50.46
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 570.237
Zero-point vibrational energy (Hartree): 0.054258
Internal energy at 0 K (Hartree): -371.449232
Internal energy at 298.15 K (Hartree): -371.443711
Enthalpy at 298.15 K (Hartree): -371.442767
Free energy at 298.15 K (Hartree): -371.479141
Heat capacity at 298.15 K (cal/mol K): 19.364
Atomization energy at 0 K (kcal/mol): -850.349368571
Atomization energy at 298.15 K (kcal/mol): -854.883121096
Atomization enthalpy at 298.15 K (kcal/mol): -859.623324082
Atomization free energy at 298.15 K (kcal/mol): -790.368293297