Molecule SMILES: OCC1OC1CC1CO1
Rotational constants A, B, C (GHz): 5.35937, 0.66799, 0.64278
Dipole moment mu (Debye): 2.0972
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1733.221
Zero-point vibrational energy (Hartree): 0.157528
Internal energy at 0 K (Hartree): -460.106851
Internal energy at 298.15 K (Hartree): -460.097429
Enthalpy at 298.15 K (Hartree): -460.096484
Free energy at 298.15 K (Hartree): -460.142681
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1775.6948477681
Atomization energy at 298.15 K (kcal/mol): -1786.66872516
Atomization enthalpy at 298.15 K (kcal/mol): -1797.337005669
Atomization free energy at 298.15 K (kcal/mol): -1648.411549717