Molecule SMILES: c1c(c(n[nH]1)CC#N)N
Rotational constants A, B, C (GHz): 3.14463, 1.29022, 0.99204
Dipole moment mu (Debye): 4.0941
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1141.2638
Zero-point vibrational energy (Hartree): 0.114942
Internal energy at 0 K (Hartree): -413.019512
Internal energy at 298.15 K (Hartree): -413.011275
Enthalpy at 298.15 K (Hartree): -413.010331
Free energy at 298.15 K (Hartree): -413.052709
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1536.49971213
Atomization energy at 298.15 K (kcal/mol): -1544.662349202
Atomization enthalpy at 298.15 K (kcal/mol): -1552.9592732
Atomization free energy at 298.15 K (kcal/mol): -1433.841749766