Molecule SMILES: CC(O)C1(CC1)C1CN1
Rotational constants A, B, C (GHz): 2.54623, 1.3297, 1.04157
Dipole moment mu (Debye): 2.548
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1242.6249
Zero-point vibrational energy (Hartree): 0.193278
Internal energy at 0 K (Hartree): -404.300235
Internal energy at 298.15 K (Hartree): -404.29051
Enthalpy at 298.15 K (Hartree): -404.289565
Free energy at 298.15 K (Hartree): -404.334974
Heat capacity at 298.15 K (cal/mol K): 37.064
Atomization energy at 0 K (kcal/mol): -2021.1073425781
Atomization energy at 298.15 K (kcal/mol): -2034.557370484
Atomization enthalpy at 298.15 K (kcal/mol): -2047.004639008
Atomization free energy at 298.15 K (kcal/mol): -1873.286929975