Molecule SMILES: c1c(n2cnnc2[nH]1)N
Rotational constants A, B, C (GHz): 3.3901, 1.76511, 1.16455
Dipole moment mu (Debye): 7.0523
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 963.1754
Zero-point vibrational energy (Hartree): 0.104262
Internal energy at 0 K (Hartree): -429.058642
Internal energy at 298.15 K (Hartree): -429.051443
Enthalpy at 298.15 K (Hartree): -429.050498
Free energy at 298.15 K (Hartree): -429.090098
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1412.449967956
Atomization energy at 298.15 K (kcal/mol): -1420.374779117
Atomization enthalpy at 298.15 K (kcal/mol): -1428.078079601
Atomization free energy at 298.15 K (kcal/mol): -1315.07688639