Molecule SMILES: CC1=NC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.81056, 1.99627, 1.32069
Dipole moment mu (Debye): 3.4857
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 883.4144
Zero-point vibrational energy (Hartree): 0.108736
Internal energy at 0 K (Hartree): -374.911111
Internal energy at 298.15 K (Hartree): -374.904063
Enthalpy at 298.15 K (Hartree): -374.903119
Free energy at 298.15 K (Hartree): -374.942655
Heat capacity at 298.15 K (cal/mol K): 25.9
Atomization energy at 0 K (kcal/mol): -1372.325159969
Atomization energy at 298.15 K (kcal/mol): -1380.344724989
Atomization enthalpy at 298.15 K (kcal/mol): -1388.049280491
Atomization free energy at 298.15 K (kcal/mol): -1277.757043633