Molecule SMILES: COC1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.7739, 1.43285, 1.1135
Dipole moment mu (Debye): 5.0183
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1112.6085
Zero-point vibrational energy (Hartree): 0.135485
Internal energy at 0 K (Hartree): -458.957985
Internal energy at 298.15 K (Hartree): -458.949912
Enthalpy at 298.15 K (Hartree): -458.948968
Free energy at 298.15 K (Hartree): -458.991193
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1682.6227128881
Atomization energy at 298.15 K (kcal/mol): -1692.665994433
Atomization enthalpy at 298.15 K (kcal/mol): -1702.148910441
Atomization free energy at 298.15 K (kcal/mol): -1567.065048011