Molecule SMILES: c1cnn(n1)CCC#N
Rotational constants A, B, C (GHz): 6.72599, 0.77682, 0.73844
Dipole moment mu (Debye): 3.6726
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1457.5237
Zero-point vibrational energy (Hartree): 0.115064
Internal energy at 0 K (Hartree): -413.007713
Internal energy at 298.15 K (Hartree): -412.999799
Enthalpy at 298.15 K (Hartree): -412.998855
Free energy at 298.15 K (Hartree): -413.041994
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1529.095733439
Atomization energy at 298.15 K (kcal/mol): -1537.461055918
Atomization enthalpy at 298.15 K (kcal/mol): -1545.757979916
Atomization free energy at 298.15 K (kcal/mol): -1427.117990831