Molecule SMILES: c1cnc([nH]1)NCC#N
Rotational constants A, B, C (GHz): 7.26218, 0.78119, 0.71002
Dipole moment mu (Debye): 4.4201
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1479.8189
Zero-point vibrational energy (Hartree): 0.114892
Internal energy at 0 K (Hartree): -413.028455
Internal energy at 298.15 K (Hartree): -413.020317
Enthalpy at 298.15 K (Hartree): -413.019373
Free energy at 298.15 K (Hartree): -413.062252
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1542.111525117
Atomization energy at 298.15 K (kcal/mol): -1550.33628558
Atomization enthalpy at 298.15 K (kcal/mol): -1558.633209578
Atomization free energy at 298.15 K (kcal/mol): -1439.830068153