Molecule SMILES: NC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 5.74864, 1.6796, 1.30376
Dipole moment mu (Debye): 5.1377
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 856.7624
Zero-point vibrational energy (Hartree): 0.084654
Internal energy at 0 K (Hartree): -410.808936
Internal energy at 298.15 K (Hartree): -410.802226
Enthalpy at 298.15 K (Hartree): -410.801282
Free energy at 298.15 K (Hartree): -410.840368
Heat capacity at 298.15 K (cal/mol K): 24.859
Atomization energy at 0 K (kcal/mol): -1171.876195045
Atomization energy at 298.15 K (kcal/mol): -1178.33012511
Atomization enthalpy at 298.15 K (kcal/mol): -1184.848688602
Atomization free energy at 298.15 K (kcal/mol): -1090.352735801