Molecule SMILES: COC1(C)COC(=O)C1
Rotational constants A, B, C (GHz): 3.57443, 1.069, 1.02996
Dipole moment mu (Debye): 4.5669
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1236.1771
Zero-point vibrational energy (Hartree): 0.157929
Internal energy at 0 K (Hartree): -460.201603
Internal energy at 298.15 K (Hartree): -460.192495
Enthalpy at 298.15 K (Hartree): -460.191551
Free energy at 298.15 K (Hartree): -460.235572
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1835.1525805361
Atomization energy at 298.15 K (kcal/mol): -1846.3234957541
Atomization enthalpy at 298.15 K (kcal/mol): -1856.9924037721
Atomization free energy at 298.15 K (kcal/mol): -1706.701488236