Molecule SMILES: c1nc(no1)NC=N
Rotational constants A, B, C (GHz): 6.24485, 1.48116, 1.1972
Dipole moment mu (Debye): 3.4125
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 916.1295
Zero-point vibrational energy (Hartree): 0.085827
Internal energy at 0 K (Hartree): -410.835501
Internal energy at 298.15 K (Hartree): -410.828917
Enthalpy at 298.15 K (Hartree): -410.827973
Free energy at 298.15 K (Hartree): -410.866816
Heat capacity at 298.15 K (cal/mol K): 23.309
Atomization energy at 0 K (kcal/mol): -1188.54597163
Atomization energy at 298.15 K (kcal/mol): -1195.078967829
Atomization enthalpy at 298.15 K (kcal/mol): -1201.597531321
Atomization free energy at 298.15 K (kcal/mol): -1106.949093833