Molecule SMILES: OC1C2CCOC(=O)C12
Rotational constants A, B, C (GHz): 2.25362, 1.84012, 1.3854
Dipole moment mu (Debye): 4.2501
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 978.2139
Zero-point vibrational energy (Hartree): 0.13745
Internal energy at 0 K (Hartree): -458.981836
Internal energy at 298.15 K (Hartree): -458.974219
Enthalpy at 298.15 K (Hartree): -458.973275
Free energy at 298.15 K (Hartree): -459.014017
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1697.5894300471
Atomization energy at 298.15 K (kcal/mol): -1707.9188556961
Atomization enthalpy at 298.15 K (kcal/mol): -1717.4017717041
Atomization free energy at 298.15 K (kcal/mol): -1581.387313427