Molecule SMILES: c1(nnon1)N=C(N)N
Rotational constants A, B, C (GHz): 5.14224, 1.05389, 0.87591
Dipole moment mu (Debye): 6.0891
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1208.0717
Zero-point vibrational energy (Hartree): 0.09024
Internal energy at 0 K (Hartree): -482.210428
Internal energy at 298.15 K (Hartree): -482.2028
Enthalpy at 298.15 K (Hartree): -482.201856
Free energy at 298.15 K (Hartree): -482.24291
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1222.417024923
Atomization energy at 298.15 K (kcal/mol): -1229.182826961
Atomization enthalpy at 298.15 K (kcal/mol): -1236.293758949
Atomization free energy at 298.15 K (kcal/mol): -1131.809117886