Molecule SMILES: N=C1C=NON=NC1=N
Rotational constants A, B, C (GHz): 2.36425, 1.84436, 1.22479
Dipole moment mu (Debye): 1.0431
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 961.3822
Zero-point vibrational energy (Hartree): 0.074717
Internal energy at 0 K (Hartree): -464.852549
Internal energy at 298.15 K (Hartree): -464.844648
Enthalpy at 298.15 K (Hartree): -464.843704
Free energy at 298.15 K (Hartree): -464.885481
Heat capacity at 298.15 K (cal/mol K): 28.109
Atomization energy at 0 K (kcal/mol): -1146.79152277
Atomization energy at 298.15 K (kcal/mol): -1152.498089616
Atomization enthalpy at 298.15 K (kcal/mol): -1159.016025599
Atomization free energy at 298.15 K (kcal/mol): -1063.459582588