Molecule SMILES: CC(O)CC1CN2CC12
Rotational constants A, B, C (GHz): 3.89765, 0.88796, 0.80778
Dipole moment mu (Debye): 2.7354
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1495.0017
Zero-point vibrational energy (Hartree): 0.193725
Internal energy at 0 K (Hartree): -404.300031
Internal energy at 298.15 K (Hartree): -404.290638
Enthalpy at 298.15 K (Hartree): -404.289693
Free energy at 298.15 K (Hartree): -404.334612
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -2020.9793307421
Atomization energy at 298.15 K (kcal/mol): -2034.637691636
Atomization enthalpy at 298.15 K (kcal/mol): -2047.08496016
Atomization free energy at 298.15 K (kcal/mol): -1873.059771717