Molecule SMILES: OC1C2CC(O2)C11CO1
Rotational constants A, B, C (GHz): 2.50076, 1.86463, 1.40482
Dipole moment mu (Debye): 2.7174
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 950.5018
Zero-point vibrational energy (Hartree): 0.136259
Internal energy at 0 K (Hartree): -458.903519
Internal energy at 298.15 K (Hartree): -458.896184
Enthalpy at 298.15 K (Hartree): -458.89524
Free energy at 298.15 K (Hartree): -458.935073
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1648.4448076941
Atomization energy at 298.15 K (kcal/mol): -1658.9511908811
Atomization enthalpy at 298.15 K (kcal/mol): -1668.4341068891
Atomization free energy at 298.15 K (kcal/mol): -1531.8492429311