Molecule SMILES: COC1CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.84345, 1.1516, 0.86179
Dipole moment mu (Debye): 3.8762
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1330.0146
Zero-point vibrational energy (Hartree): 0.159317
Internal energy at 0 K (Hartree): -460.196629
Internal energy at 298.15 K (Hartree): -460.187731
Enthalpy at 298.15 K (Hartree): -460.186787
Free energy at 298.15 K (Hartree): -460.230923
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1832.0313507701
Atomization energy at 298.15 K (kcal/mol): -1843.3340428781
Atomization enthalpy at 298.15 K (kcal/mol): -1854.002950896
Atomization free energy at 298.15 K (kcal/mol): -1703.784198895