Molecule SMILES: c1[nH]nc(n1)CCC#N
Rotational constants A, B, C (GHz): 7.02849, 0.74147, 0.69393
Dipole moment mu (Debye): 6.6718
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1517.3854
Zero-point vibrational energy (Hartree): 0.115296
Internal energy at 0 K (Hartree): -413.035021
Internal energy at 298.15 K (Hartree): -413.02706
Enthalpy at 298.15 K (Hartree): -413.026116
Free energy at 298.15 K (Hartree): -413.069026
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1546.231749211
Atomization energy at 298.15 K (kcal/mol): -1554.567578767
Atomization enthalpy at 298.15 K (kcal/mol): -1562.864502765
Atomization free energy at 298.15 K (kcal/mol): -1444.080814119