Molecule SMILES: CC1=CCOCC11CO1
Rotational constants A, B, C (GHz): 2.46166, 1.6889, 1.116
Dipole moment mu (Debye): 1.3024
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1110.7851
Zero-point vibrational energy (Hartree): 0.159303
Internal energy at 0 K (Hartree): -423.012913
Internal energy at 298.15 K (Hartree): -423.004634
Enthalpy at 298.15 K (Hartree): -423.003689
Free energy at 298.15 K (Hartree): -423.04567
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1853.4237600891
Atomization energy at 298.15 K (kcal/mol): -1865.115507777
Atomization enthalpy at 298.15 K (kcal/mol): -1875.7837882861
Atomization free energy at 298.15 K (kcal/mol): -1724.468150553