Molecule SMILES: CC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.0521, 1.87494, 1.29216
Dipole moment mu (Debye): 5.612
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 897.147
Zero-point vibrational energy (Hartree): 0.108401
Internal energy at 0 K (Hartree): -374.885658
Internal energy at 298.15 K (Hartree): -374.87851
Enthalpy at 298.15 K (Hartree): -374.877566
Free energy at 298.15 K (Hartree): -374.917242
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1356.353173392
Atomization energy at 298.15 K (kcal/mol): -1364.309987512
Atomization enthalpy at 298.15 K (kcal/mol): -1372.014543014
Atomization free energy at 298.15 K (kcal/mol): -1261.810157416