Molecule SMILES: CN1N=CC(=N)N=N1
Rotational constants A, B, C (GHz): 5.766, 1.70128, 1.32467
Dipole moment mu (Debye): 3.4473
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 870.11
Zero-point vibrational energy (Hartree): 0.096296
Internal energy at 0 K (Hartree): -390.905004
Internal energy at 298.15 K (Hartree): -390.89798
Enthalpy at 298.15 K (Hartree): -390.897036
Free energy at 298.15 K (Hartree): -390.937067
Heat capacity at 298.15 K (cal/mol K): 24.686
Atomization energy at 0 K (kcal/mol): -1219.888791162
Atomization energy at 298.15 K (kcal/mol): -1227.034236145
Atomization enthalpy at 298.15 K (kcal/mol): -1234.145795642
Atomization free energy at 298.15 K (kcal/mol): -1132.023725964