Molecule SMILES: c1([nH]nc(n1)N)N
Rotational constants A, B, C (GHz): 7.35938, 2.20997, 1.70641
Dipole moment mu (Debye): 3.1067
Isotropic polarizability alpha (Bohr^3): 52.05
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 682.1128
Zero-point vibrational energy (Hartree): 0.09348
Internal energy at 0 K (Hartree): -352.905052
Internal energy at 298.15 K (Hartree): -352.898648
Enthalpy at 298.15 K (Hartree): -352.897704
Free energy at 298.15 K (Hartree): -352.934777
Heat capacity at 298.15 K (cal/mol K): 23.962
Atomization energy at 0 K (kcal/mol): -1123.766962542
Atomization energy at 298.15 K (kcal/mol): -1130.412282852
Atomization enthalpy at 298.15 K (kcal/mol): -1136.931473853
Atomization free energy at 298.15 K (kcal/mol): -1043.561899707