Molecule SMILES: COC1CC(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.25078, 1.01016, 0.81214
Dipole moment mu (Debye): 2.3343
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1449.3637
Zero-point vibrational energy (Hartree): 0.181187
Internal energy at 0 K (Hartree): -424.257197
Internal energy at 298.15 K (Hartree): -424.247589
Enthalpy at 298.15 K (Hartree): -424.246644
Free energy at 298.15 K (Hartree): -424.292011
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -2006.3715487311
Atomization energy at 298.15 K (kcal/mol): -2019.006442446
Atomization enthalpy at 298.15 K (kcal/mol): -2030.860714965
Atomization free energy at 298.15 K (kcal/mol): -1865.3357634361