Molecule SMILES: c1nc(on1)N=C(N)N
Rotational constants A, B, C (GHz): 5.10401, 1.08084, 0.89319
Dipole moment mu (Debye): 5.4881
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1209.3271
Zero-point vibrational energy (Hartree): 0.103068
Internal energy at 0 K (Hartree): -466.209771
Internal energy at 298.15 K (Hartree): -466.201977
Enthalpy at 298.15 K (Hartree): -466.201033
Free energy at 298.15 K (Hartree): -466.242598
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1370.608922854
Atomization energy at 298.15 K (kcal/mol): -1378.159738651
Atomization enthalpy at 298.15 K (kcal/mol): -1385.863666644
Atomization free energy at 298.15 K (kcal/mol): -1273.840132455