Molecule SMILES: CCN1C=CC(=N)N=N1
Rotational constants A, B, C (GHz): 4.50245, 1.06125, 0.93057
Dipole moment mu (Debye): 5.6242
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1273.4054
Zero-point vibrational energy (Hartree): 0.136877
Internal energy at 0 K (Hartree): -414.166394
Internal energy at 298.15 K (Hartree): -414.158088
Enthalpy at 298.15 K (Hartree): -414.157144
Free energy at 298.15 K (Hartree): -414.200245
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1628.3268691541
Atomization energy at 298.15 K (kcal/mol): -1638.2233135931
Atomization enthalpy at 298.15 K (kcal/mol): -1647.706229601
Atomization free energy at 298.15 K (kcal/mol): -1512.708335904