Molecule SMILES: CCN1CC(C#N)C1C
Rotational constants A, B, C (GHz): 2.87316, 1.0387, 0.89166
Dipole moment mu (Debye): 4.4409
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1399.1553
Zero-point vibrational energy (Hartree): 0.181789
Internal energy at 0 K (Hartree): -383.272058
Internal energy at 298.15 K (Hartree): -383.262245
Enthalpy at 298.15 K (Hartree): -383.261301
Free energy at 298.15 K (Hartree): -383.307045
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -1991.497702904
Atomization energy at 298.15 K (kcal/mol): -2004.0039572741
Atomization enthalpy at 298.15 K (kcal/mol): -2015.858857302
Atomization free energy at 298.15 K (kcal/mol): -1850.4663101721