Molecule SMILES: c1(nc(on1)N)N
Rotational constants A, B, C (GHz): 7.66889, 2.23711, 1.7362
Dipole moment mu (Debye): 2.9304
Isotropic polarizability alpha (Bohr^3): 48.65
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 661.8571
Zero-point vibrational energy (Hartree): 0.08068
Internal energy at 0 K (Hartree): -372.766726
Internal energy at 298.15 K (Hartree): -372.760678
Enthalpy at 298.15 K (Hartree): -372.759733
Free energy at 298.15 K (Hartree): -372.796145
Heat capacity at 298.15 K (cal/mol K): 22.794
Atomization energy at 0 K (kcal/mol): -1049.237091103
Atomization energy at 298.15 K (kcal/mol): -1055.217251873
Atomization enthalpy at 298.15 K (kcal/mol): -1061.14281936
Atomization free energy at 298.15 K (kcal/mol): -975.577574647