Molecule SMILES: CC1OC1C1C2COC12
Rotational constants A, B, C (GHz): 3.71676, 1.0401, 0.97127
Dipole moment mu (Debye): 2.9502
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1281.9768
Zero-point vibrational energy (Hartree): 0.15845
Internal energy at 0 K (Hartree): -422.954397
Internal energy at 298.15 K (Hartree): -422.946045
Enthalpy at 298.15 K (Hartree): -422.945101
Free energy at 298.15 K (Hartree): -422.988175
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1816.704443445
Atomization energy at 298.15 K (kcal/mol): -1828.3503829761
Atomization enthalpy at 298.15 K (kcal/mol): -1839.019290994
Atomization free energy at 298.15 K (kcal/mol): -1688.389520598