Molecule SMILES: COC1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.45018, 1.01115, 0.82517
Dipole moment mu (Debye): 3.1028
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1384.498
Zero-point vibrational energy (Hartree): 0.157837
Internal energy at 0 K (Hartree): -460.180187
Internal energy at 298.15 K (Hartree): -460.171032
Enthalpy at 298.15 K (Hartree): -460.170088
Free energy at 298.15 K (Hartree): -460.214507
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1821.7138477921
Atomization energy at 298.15 K (kcal/mol): -1832.855270087
Atomization enthalpy at 298.15 K (kcal/mol): -1843.524178105
Atomization free energy at 298.15 K (kcal/mol): -1693.4830111511