Molecule SMILES: CC1=C(N)C(=N)NN=N1
Rotational constants A, B, C (GHz): 2.39407, 1.87692, 1.05939
Dipole moment mu (Debye): 2.1677
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1079.1204
Zero-point vibrational energy (Hartree): 0.125575
Internal energy at 0 K (Hartree): -430.245637
Internal energy at 298.15 K (Hartree): -430.237305
Enthalpy at 298.15 K (Hartree): -430.23636
Free energy at 298.15 K (Hartree): -430.278258
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1529.448393497
Atomization energy at 298.15 K (kcal/mol): -1538.439342449
Atomization enthalpy at 298.15 K (kcal/mol): -1547.328634943
Atomization free energy at 298.15 K (kcal/mol): -1419.435398144