Molecule SMILES: CC(O)C1CC2(C)CN12
Rotational constants A, B, C (GHz): 3.53779, 1.05406, 0.94195
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1346.2291
Zero-point vibrational energy (Hartree): 0.192994
Internal energy at 0 K (Hartree): -404.30285
Internal energy at 298.15 K (Hartree): -404.293191
Enthalpy at 298.15 K (Hartree): -404.292247
Free energy at 298.15 K (Hartree): -404.337098
Heat capacity at 298.15 K (cal/mol K): 36.883
Atomization energy at 0 K (kcal/mol): -2022.748278613
Atomization energy at 298.15 K (kcal/mol): -2036.239722113
Atomization enthalpy at 298.15 K (kcal/mol): -2048.687618146
Atomization free energy at 298.15 K (kcal/mol): -1874.6197590911