Molecule SMILES: O=CCC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 4.79102, 0.8943, 0.82429
Dipole moment mu (Debye): 1.7718
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1329.0805
Zero-point vibrational energy (Hartree): 0.109396
Internal energy at 0 K (Hartree): -457.741713
Internal energy at 298.15 K (Hartree): -457.733384
Enthalpy at 298.15 K (Hartree): -457.73244
Free energy at 298.15 K (Hartree): -457.776016
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1547.2527063541
Atomization energy at 298.15 K (kcal/mol): -1555.358240107
Atomization enthalpy at 298.15 K (kcal/mol): -1563.655164105
Atomization free energy at 298.15 K (kcal/mol): -1445.7531256041