Molecule SMILES: CN1CC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.56785, 1.4055, 1.06385
Dipole moment mu (Debye): 4.5475
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1177.1957
Zero-point vibrational energy (Hartree): 0.158844
Internal energy at 0 K (Hartree): -382.042252
Internal energy at 298.15 K (Hartree): -382.033434
Enthalpy at 298.15 K (Hartree): -382.03249
Free energy at 298.15 K (Hartree): -382.075851
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1847.634989564
Atomization energy at 298.15 K (kcal/mol): -1858.988509901
Atomization enthalpy at 298.15 K (kcal/mol): -1869.657417919
Atomization free energy at 298.15 K (kcal/mol): -1719.103576112