Molecule SMILES: c1c-2n[nH]nnc2cn1
Rotational constants A, B, C (GHz): 4.15422, 1.74668, 1.22966
Dipole moment mu (Debye): 3.0729
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.1025
HOMO-LUMO gap (Hartree): 0.1295
Electronic spatial extent r2 (Bohr^2): 891.7707
Zero-point vibrational energy (Hartree): 0.080839
Internal energy at 0 K (Hartree): -427.803342
Internal energy at 298.15 K (Hartree): -427.797574
Enthalpy at 298.15 K (Hartree): -427.796629
Free energy at 298.15 K (Hartree): -427.833424
Heat capacity at 298.15 K (cal/mol K): 22.789
Atomization energy at 0 K (kcal/mol): -1252.58954017
Atomization energy at 298.15 K (kcal/mol): -1259.635211222
Atomization enthalpy at 298.15 K (kcal/mol): -1266.152519696
Atomization free energy at 298.15 K (kcal/mol): -1167.72522301