Molecule SMILES: c1c(cn[nH]1)NCC#N
Rotational constants A, B, C (GHz): 7.35433, 0.7448, 0.6805
Dipole moment mu (Debye): 3.5553
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1522.9014
Zero-point vibrational energy (Hartree): 0.115069
Internal energy at 0 K (Hartree): -412.999939
Internal energy at 298.15 K (Hartree): -412.991831
Enthalpy at 298.15 K (Hartree): -412.990887
Free energy at 298.15 K (Hartree): -413.033777
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1524.217478473
Atomization energy at 298.15 K (kcal/mol): -1532.461064206
Atomization enthalpy at 298.15 K (kcal/mol): -1540.757988204
Atomization free energy at 298.15 K (kcal/mol): -1421.961749378