Molecule SMILES: CC(NCC1CC1)C#N
Rotational constants A, B, C (GHz): 4.39293, 0.72843, 0.67158
Dipole moment mu (Debye): 4.8965
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1693.4966
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -383.25738
Internal energy at 298.15 K (Hartree): -383.247325
Enthalpy at 298.15 K (Hartree): -383.246381
Free energy at 298.15 K (Hartree): -383.293746
Heat capacity at 298.15 K (cal/mol K): 36.374
Atomization energy at 0 K (kcal/mol): -1982.287125802
Atomization energy at 298.15 K (kcal/mol): -1994.6415229941
Atomization enthalpy at 298.15 K (kcal/mol): -2006.496423022
Atomization free energy at 298.15 K (kcal/mol): -1842.121067981