Molecule SMILES: C1CC1OC1CC2OC12
Rotational constants A, B, C (GHz): 4.46732, 0.95963, 0.905
Dipole moment mu (Debye): 2.631
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1337.6442
Zero-point vibrational energy (Hartree): 0.158192
Internal energy at 0 K (Hartree): -422.951635
Internal energy at 298.15 K (Hartree): -422.943459
Enthalpy at 298.15 K (Hartree): -422.942515
Free energy at 298.15 K (Hartree): -422.985386
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1814.9712635871
Atomization energy at 298.15 K (kcal/mol): -1826.7276447021
Atomization enthalpy at 298.15 K (kcal/mol): -1837.39655272
Atomization free energy at 298.15 K (kcal/mol): -1686.639397997