Molecule SMILES: COC12CC(OC1)C2O
Rotational constants A, B, C (GHz): 2.73127, 1.4525, 1.29161
Dipole moment mu (Debye): 2.273
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1067.6221
Zero-point vibrational energy (Hartree): 0.159347
Internal energy at 0 K (Hartree): -460.123117
Internal energy at 298.15 K (Hartree): -460.114874
Enthalpy at 298.15 K (Hartree): -460.11393
Free energy at 298.15 K (Hartree): -460.155909
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1785.9019091621
Atomization energy at 298.15 K (kcal/mol): -1797.6156196651
Atomization enthalpy at 298.15 K (kcal/mol): -1808.284527683
Atomization free energy at 298.15 K (kcal/mol): -1656.712238769