Molecule SMILES: Cn1cc(nc1)N
Rotational constants A, B, C (GHz): 7.48187, 2.05024, 1.62925
Dipole moment mu (Debye): 3.1927
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 744.091
Zero-point vibrational energy (Hartree): 0.115616
Internal energy at 0 K (Hartree): -320.79136
Internal energy at 298.15 K (Hartree): -320.784536
Enthalpy at 298.15 K (Hartree): -320.783592
Free energy at 298.15 K (Hartree): -320.821974
Heat capacity at 298.15 K (cal/mol K): 24.717
Atomization energy at 0 K (kcal/mol): -1349.632552002
Atomization energy at 298.15 K (kcal/mol): -1357.792679038
Atomization enthalpy at 298.15 K (kcal/mol): -1365.497862049
Atomization free energy at 298.15 K (kcal/mol): -1257.230596734