Molecule SMILES: c1c[nH]c2c1[nH]c(c2)N
Rotational constants A, B, C (GHz): 5.1657, 1.25158, 1.01095
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.1557
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1120.4242
Zero-point vibrational energy (Hartree): 0.127943
Internal energy at 0 K (Hartree): -396.97167
Internal energy at 298.15 K (Hartree): -396.963994
Enthalpy at 298.15 K (Hartree): -396.96305
Free energy at 298.15 K (Hartree): -397.003341
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1655.082597896
Atomization energy at 298.15 K (kcal/mol): -1664.4864477701
Atomization enthalpy at 298.15 K (kcal/mol): -1673.376367773
Atomization free energy at 298.15 K (kcal/mol): -1545.089682831