Molecule SMILES: CC1OC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.4415, 1.16603, 1.07275
Dipole moment mu (Debye): 1.0369
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1187.8417
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -422.970228
Internal energy at 298.15 K (Hartree): -422.962143
Enthalpy at 298.15 K (Hartree): -422.961199
Free energy at 298.15 K (Hartree): -423.002859
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1826.6385384241
Atomization energy at 298.15 K (kcal/mol): -1838.4520228581
Atomization enthalpy at 298.15 K (kcal/mol): -1849.120930876
Atomization free energy at 298.15 K (kcal/mol): -1697.603862754