Molecule SMILES: c1(c(nn[nH]1)N)N
Rotational constants A, B, C (GHz): 3.8287, 3.46537, 1.84166
Dipole moment mu (Debye): 3.9564
Isotropic polarizability alpha (Bohr^3): 52.4
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 638.4912
Zero-point vibrational energy (Hartree): 0.092885
Internal energy at 0 K (Hartree): -352.864008
Internal energy at 298.15 K (Hartree): -352.85753
Enthalpy at 298.15 K (Hartree): -352.856586
Free energy at 298.15 K (Hartree): -352.894137
Heat capacity at 298.15 K (cal/mol K): 23.565
Atomization energy at 0 K (kcal/mol): -1098.011483146
Atomization energy at 298.15 K (kcal/mol): -1104.61036779
Atomization enthalpy at 298.15 K (kcal/mol): -1111.129558791
Atomization free energy at 298.15 K (kcal/mol): -1018.059933947