Molecule SMILES: N=C1N=CNN=N1
Rotational constants A, B, C (GHz): 5.79353, 3.10629, 2.08471
Dipole moment mu (Debye): 4.8366
Isotropic polarizability alpha (Bohr^3): 52.72
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 563.4841
Zero-point vibrational energy (Hartree): 0.069073
Internal energy at 0 K (Hartree): -351.639205
Internal energy at 298.15 K (Hartree): -351.633977
Enthalpy at 298.15 K (Hartree): -351.633032
Free energy at 298.15 K (Hartree): -351.668318
Heat capacity at 298.15 K (cal/mol K): 19.059
Atomization energy at 0 K (kcal/mol): -957.288197333
Atomization energy at 298.15 K (kcal/mol): -962.894362739
Atomization enthalpy at 298.15 K (kcal/mol): -968.226934221
Atomization free energy at 298.15 K (kcal/mol): -890.070060762