Molecule SMILES: c1c[nH]nc1N
Rotational constants A, B, C (GHz): 9.17106, 3.66535, 2.6282
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 47.71
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 471.2006
Zero-point vibrational energy (Hartree): 0.088014
Internal energy at 0 K (Hartree): -281.489179
Internal energy at 298.15 K (Hartree): -281.48403
Enthalpy at 298.15 K (Hartree): -281.483086
Free energy at 298.15 K (Hartree): -281.517285
Heat capacity at 298.15 K (cal/mol K): 19.284
Atomization energy at 0 K (kcal/mol): -1064.201925735
Atomization energy at 298.15 K (kcal/mol): -1070.746844605
Atomization enthalpy at 298.15 K (kcal/mol): -1076.67366711
Atomization free energy at 298.15 K (kcal/mol): -992.724258072