Molecule SMILES: CC1(CC1N1CC1)C#N
Rotational constants A, B, C (GHz): 3.18532, 1.00169, 0.97417
Dipole moment mu (Debye): 4.2114
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1314.9563
Zero-point vibrational energy (Hartree): 0.158618
Internal energy at 0 K (Hartree): -382.042937
Internal energy at 298.15 K (Hartree): -382.033877
Enthalpy at 298.15 K (Hartree): -382.032933
Free energy at 298.15 K (Hartree): -382.076912
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1848.064833229
Atomization energy at 298.15 K (kcal/mol): -1859.2664963881
Atomization enthalpy at 298.15 K (kcal/mol): -1869.935404406
Atomization free energy at 298.15 K (kcal/mol): -1719.769363161