Molecule SMILES: CC(C#N)N1CCC1C
Rotational constants A, B, C (GHz): 2.29392, 1.16779, 1.11756
Dipole moment mu (Debye): 3.1597
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1280.1791
Zero-point vibrational energy (Hartree): 0.181839
Internal energy at 0 K (Hartree): -383.27156
Internal energy at 298.15 K (Hartree): -383.261752
Enthalpy at 298.15 K (Hartree): -383.260808
Free energy at 298.15 K (Hartree): -383.306394
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -1991.185203422
Atomization energy at 298.15 K (kcal/mol): -2003.694595337
Atomization enthalpy at 298.15 K (kcal/mol): -2015.549495365
Atomization free energy at 298.15 K (kcal/mol): -1850.0578018131