Molecule SMILES: c1nc(on1)NC=N
Rotational constants A, B, C (GHz): 6.13458, 1.5458, 1.23468
Dipole moment mu (Debye): 4.246
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 894.7681
Zero-point vibrational energy (Hartree): 0.085999
Internal energy at 0 K (Hartree): -410.838563
Internal energy at 298.15 K (Hartree): -410.83198
Enthalpy at 298.15 K (Hartree): -410.831036
Free energy at 298.15 K (Hartree): -410.869964
Heat capacity at 298.15 K (cal/mol K): 23.166
Atomization energy at 0 K (kcal/mol): -1190.467404188
Atomization energy at 298.15 K (kcal/mol): -1197.001027896
Atomization enthalpy at 298.15 K (kcal/mol): -1203.519591388
Atomization free energy at 298.15 K (kcal/mol): -1108.924492165