Molecule SMILES: COC1CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.61813, 1.33324, 0.97141
Dipole moment mu (Debye): 3.6374
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1209.9459
Zero-point vibrational energy (Hartree): 0.133067
Internal energy at 0 K (Hartree): -458.927455
Internal energy at 298.15 K (Hartree): -458.918606
Enthalpy at 298.15 K (Hartree): -458.917662
Free energy at 298.15 K (Hartree): -458.961483
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1663.4648631181
Atomization energy at 298.15 K (kcal/mol): -1673.021197679
Atomization enthalpy at 298.15 K (kcal/mol): -1682.504113687
Atomization free energy at 298.15 K (kcal/mol): -1548.421755621