Molecule SMILES: COC1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.37198, 1.0578, 0.83274
Dipole moment mu (Debye): 4.4643
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1334.7091
Zero-point vibrational energy (Hartree): 0.133961
Internal energy at 0 K (Hartree): -458.987746
Internal energy at 298.15 K (Hartree): -458.978942
Enthalpy at 298.15 K (Hartree): -458.977998
Free energy at 298.15 K (Hartree): -459.021902
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1701.2980082371
Atomization energy at 298.15 K (kcal/mol): -1710.882580703
Atomization enthalpy at 298.15 K (kcal/mol): -1720.365496711
Atomization free energy at 298.15 K (kcal/mol): -1586.335221892