Molecule SMILES: NC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.21403, 1.91615, 1.31799
Dipole moment mu (Debye): 4.1494
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 844.6054
Zero-point vibrational energy (Hartree): 0.083857
Internal energy at 0 K (Hartree): -410.801075
Internal energy at 298.15 K (Hartree): -410.794274
Enthalpy at 298.15 K (Hartree): -410.79333
Free energy at 298.15 K (Hartree): -410.831947
Heat capacity at 298.15 K (cal/mol K): 25.661
Atomization energy at 0 K (kcal/mol): -1166.943346796
Atomization energy at 298.15 K (kcal/mol): -1173.340173542
Atomization enthalpy at 298.15 K (kcal/mol): -1179.858737034
Atomization free energy at 298.15 K (kcal/mol): -1085.068482512