Molecule SMILES: CCN1CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.17466, 1.28968, 1.14204
Dipole moment mu (Debye): 3.2897
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1248.034
Zero-point vibrational energy (Hartree): 0.181421
Internal energy at 0 K (Hartree): -383.27156
Internal energy at 298.15 K (Hartree): -383.261653
Enthalpy at 298.15 K (Hartree): -383.260709
Free energy at 298.15 K (Hartree): -383.306258
Heat capacity at 298.15 K (cal/mol K): 36.26
Atomization energy at 0 K (kcal/mol): -1991.1852034221
Atomization energy at 298.15 K (kcal/mol): -2003.6324719461
Atomization enthalpy at 298.15 K (kcal/mol): -2015.487371974
Atomization free energy at 298.15 K (kcal/mol): -1849.972460589