Molecule SMILES: CN1C2CC(C)(C#N)C12
Rotational constants A, B, C (GHz): 2.31548, 1.70793, 1.20943
Dipole moment mu (Debye): 3.6088
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1082.5664
Zero-point vibrational energy (Hartree): 0.15877
Internal energy at 0 K (Hartree): -382.038745
Internal energy at 298.15 K (Hartree): -382.029988
Enthalpy at 298.15 K (Hartree): -382.029044
Free energy at 298.15 K (Hartree): -382.07169
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1845.434315501
Atomization energy at 298.15 K (kcal/mol): -1856.8261138871
Atomization enthalpy at 298.15 K (kcal/mol): -1867.495021905
Atomization free energy at 298.15 K (kcal/mol): -1716.492511163