Molecule SMILES: c1c(c[nH]c1C#N)N
Rotational constants A, B, C (GHz): 6.82123, 1.28469, 1.0825
Dipole moment mu (Debye): 5.1426
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1007.5278
Zero-point vibrational energy (Hartree): 0.098002
Internal energy at 0 K (Hartree): -357.691841
Internal energy at 298.15 K (Hartree): -357.684661
Enthalpy at 298.15 K (Hartree): -357.683716
Free energy at 298.15 K (Hartree): -357.723091
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1383.678052797
Atomization energy at 298.15 K (kcal/mol): -1390.726861394
Atomization enthalpy at 298.15 K (kcal/mol): -1397.837793382
Atomization free energy at 298.15 K (kcal/mol): -1295.91903662