Molecule SMILES: CC1CNCC(N1)C#N
Rotational constants A, B, C (GHz): 2.36769, 1.37608, 1.10941
Dipole moment mu (Debye): 3.7424
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1187.0696
Zero-point vibrational energy (Hartree): 0.173707
Internal energy at 0 K (Hartree): -399.337645
Internal energy at 298.15 K (Hartree): -399.329004
Enthalpy at 298.15 K (Hartree): -399.32806
Free energy at 298.15 K (Hartree): -399.370765
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1884.049964343
Atomization energy at 298.15 K (kcal/mol): -1896.4024790081
Atomization enthalpy at 298.15 K (kcal/mol): -1907.664383031
Atomization free energy at 298.15 K (kcal/mol): -1748.224386275