Molecule SMILES: c1c([nH]cn1)NCC#N
Rotational constants A, B, C (GHz): 7.03818, 0.74597, 0.70459
Dipole moment mu (Debye): 1.9893
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1504.5017
Zero-point vibrational energy (Hartree): 0.115098
Internal energy at 0 K (Hartree): -413.019121
Internal energy at 298.15 K (Hartree): -413.011015
Enthalpy at 298.15 K (Hartree): -413.010071
Free energy at 298.15 K (Hartree): -413.053425
Heat capacity at 298.15 K (cal/mol K): 28.624
Atomization energy at 0 K (kcal/mol): -1536.254356111
Atomization energy at 298.15 K (kcal/mol): -1544.499196862
Atomization enthalpy at 298.15 K (kcal/mol): -1552.79612086
Atomization free energy at 298.15 K (kcal/mol): -1434.29104621