Molecule SMILES: CC1CC2(CN2)C1CO
Rotational constants A, B, C (GHz): 2.39768, 1.30727, 0.96317
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1296.8145
Zero-point vibrational energy (Hartree): 0.193771
Internal energy at 0 K (Hartree): -404.305969
Internal energy at 298.15 K (Hartree): -404.296336
Enthalpy at 298.15 K (Hartree): -404.295392
Free energy at 298.15 K (Hartree): -404.340425
Heat capacity at 298.15 K (cal/mol K): 36.352
Atomization energy at 0 K (kcal/mol): -2024.705479184
Atomization energy at 298.15 K (kcal/mol): -2038.2132379181
Atomization enthalpy at 298.15 K (kcal/mol): -2050.661133951
Atomization free energy at 298.15 K (kcal/mol): -1876.707481534