Molecule SMILES: CC1COC1C1CO1
Rotational constants A, B, C (GHz): 3.28634, 1.87624, 1.48931
Dipole moment mu (Debye): 1.6675
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 907.4457
Zero-point vibrational energy (Hartree): 0.153631
Internal energy at 0 K (Hartree): -384.896969
Internal energy at 298.15 K (Hartree): -384.889183
Enthalpy at 298.15 K (Hartree): -384.888239
Free energy at 298.15 K (Hartree): -384.929211
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1684.5159075411
Atomization energy at 298.15 K (kcal/mol): -1695.627836913
Atomization enthalpy at 298.15 K (kcal/mol): -1705.704376435
Atomization free energy at 298.15 K (kcal/mol): -1564.364249275