Molecule SMILES: c1c[nH]nc1NCC#N
Rotational constants A, B, C (GHz): 7.27856, 0.75619, 0.69421
Dipole moment mu (Debye): 5.4532
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1507.5702
Zero-point vibrational energy (Hartree): 0.115054
Internal energy at 0 K (Hartree): -413.008364
Internal energy at 298.15 K (Hartree): -413.00023
Enthalpy at 298.15 K (Hartree): -412.999286
Free energy at 298.15 K (Hartree): -413.042482
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1529.504241798
Atomization energy at 298.15 K (kcal/mol): -1537.731512297
Atomization enthalpy at 298.15 K (kcal/mol): -1546.028436295
Atomization free energy at 298.15 K (kcal/mol): -1427.424215223