Molecule SMILES: c1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.89602, 3.32561, 1.80609
Dipole moment mu (Debye): 1.8961
Isotropic polarizability alpha (Bohr^3): 56
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 658.9095
Zero-point vibrational energy (Hartree): 0.104619
Internal energy at 0 K (Hartree): -336.825944
Internal energy at 298.15 K (Hartree): -336.81908
Enthalpy at 298.15 K (Hartree): -336.818135
Free energy at 298.15 K (Hartree): -336.856445
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1222.730151914
Atomization energy at 298.15 K (kcal/mol): -1229.975998337
Atomization enthalpy at 298.15 K (kcal/mol): -1237.087557834
Atomization free energy at 298.15 K (kcal/mol): -1136.634662096