Molecule SMILES: OC1COCCOC1=O
Rotational constants A, B, C (GHz): 2.50583, 1.63327, 1.1762
Dipole moment mu (Debye): 4.2258
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1050.0137
Zero-point vibrational energy (Hartree): 0.136889
Internal energy at 0 K (Hartree): -496.118181
Internal energy at 298.15 K (Hartree): -496.110324
Enthalpy at 298.15 K (Hartree): -496.10938
Free energy at 298.15 K (Hartree): -496.1507
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1646.4712918891
Atomization energy at 298.15 K (kcal/mol): -1656.649487869
Atomization enthalpy at 298.15 K (kcal/mol): -1666.132403877
Atomization free energy at 298.15 K (kcal/mol): -1530.225249639