Molecule SMILES: CC1CC(CO)C2CN12
Rotational constants A, B, C (GHz): 2.98029, 1.14431, 0.93839
Dipole moment mu (Debye): 2.0192
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1322.6205
Zero-point vibrational energy (Hartree): 0.195138
Internal energy at 0 K (Hartree): -404.331046
Internal energy at 298.15 K (Hartree): -404.322025
Enthalpy at 298.15 K (Hartree): -404.321081
Free energy at 298.15 K (Hartree): -404.364637
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -2040.4415223771
Atomization energy at 298.15 K (kcal/mol): -2054.3333166191
Atomization enthalpy at 298.15 K (kcal/mol): -2066.781212652
Atomization free energy at 298.15 K (kcal/mol): -1891.9007294421