Molecule SMILES: CCC1(NCC=C1)C#N
Rotational constants A, B, C (GHz): 2.35923, 1.41422, 1.16391
Dipole moment mu (Debye): 3.2749
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1162.4423
Zero-point vibrational energy (Hartree): 0.159729
Internal energy at 0 K (Hartree): -382.087215
Internal energy at 298.15 K (Hartree): -382.078225
Enthalpy at 298.15 K (Hartree): -382.07728
Free energy at 298.15 K (Hartree): -382.120943
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1875.849676731
Atomization energy at 298.15 K (kcal/mol): -1887.09526552
Atomization enthalpy at 298.15 K (kcal/mol): -1897.763546029
Atomization free energy at 298.15 K (kcal/mol): -1747.39921194