Molecule SMILES: N=C1C=NNN=C1
Rotational constants A, B, C (GHz): 5.90058, 2.85157, 1.92249
Dipole moment mu (Debye): 2.3366
Isotropic polarizability alpha (Bohr^3): 57.98
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 604.1432
Zero-point vibrational energy (Hartree): 0.08158
Internal energy at 0 K (Hartree): -335.590859
Internal energy at 298.15 K (Hartree): -335.585462
Enthalpy at 298.15 K (Hartree): -335.584518
Free energy at 298.15 K (Hartree): -335.620063
Heat capacity at 298.15 K (cal/mol K): 19.911
Atomization energy at 0 K (kcal/mol): -1075.554818563
Atomization energy at 298.15 K (kcal/mol): -1081.944115201
Atomization enthalpy at 298.15 K (kcal/mol): -1087.870310197
Atomization free energy at 298.15 K (kcal/mol): -1002.016411344