Molecule SMILES: C1C2N1CC1=C2N=NN1
Rotational constants A, B, C (GHz): 4.17031, 1.57972, 1.25089
Dipole moment mu (Debye): 3.865
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 946.9486
Zero-point vibrational energy (Hartree): 0.116826
Internal energy at 0 K (Hartree): -412.947701
Internal energy at 298.15 K (Hartree): -412.941545
Enthalpy at 298.15 K (Hartree): -412.940601
Free energy at 298.15 K (Hartree): -412.97815
Heat capacity at 298.15 K (cal/mol K): 24.749
Atomization energy at 0 K (kcal/mol): -1491.437663331
Atomization energy at 298.15 K (kcal/mol): -1500.9061466321
Atomization enthalpy at 298.15 K (kcal/mol): -1509.20307063
Atomization free energy at 298.15 K (kcal/mol): -1387.0553062351