Molecule SMILES: COC1(C)C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.78854, 1.43779, 1.21007
Dipole moment mu (Debye): 4.8245
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1077.7592
Zero-point vibrational energy (Hartree): 0.13353
Internal energy at 0 K (Hartree): -458.945986
Internal energy at 298.15 K (Hartree): -458.937321
Enthalpy at 298.15 K (Hartree): -458.936376
Free energy at 298.15 K (Hartree): -458.979274
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1675.0932323971
Atomization energy at 298.15 K (kcal/mol): -1684.7650286141
Atomization enthalpy at 298.15 K (kcal/mol): -1694.2473171131
Atomization free energy at 298.15 K (kcal/mol): -1559.58576824