Molecule SMILES: CCN1C(C)CC1C#N
Rotational constants A, B, C (GHz): 2.13281, 1.24541, 0.90014
Dipole moment mu (Debye): 4.4875
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1372.3957
Zero-point vibrational energy (Hartree): 0.181724
Internal energy at 0 K (Hartree): -383.271753
Internal energy at 298.15 K (Hartree): -383.261947
Enthalpy at 298.15 K (Hartree): -383.261003
Free energy at 298.15 K (Hartree): -383.306798
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1991.306312659
Atomization energy at 298.15 K (kcal/mol): -2003.8169595921
Atomization enthalpy at 298.15 K (kcal/mol): -2015.67185962
Atomization free energy at 298.15 K (kcal/mol): -1850.3113154491