Molecule SMILES: OCC12COC1C2O
Rotational constants A, B, C (GHz): 3.34379, 1.66001, 1.40869
Dipole moment mu (Debye): 1.1582
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 914.3316
Zero-point vibrational energy (Hartree): 0.129879
Internal energy at 0 K (Hartree): -420.812483
Internal energy at 298.15 K (Hartree): -420.804772
Enthalpy at 298.15 K (Hartree): -420.803827
Free energy at 298.15 K (Hartree): -420.844608
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1495.1669493181
Atomization energy at 298.15 K (kcal/mol): -1504.5482088681
Atomization enthalpy at 298.15 K (kcal/mol): -1513.438128871
Atomization free energy at 298.15 K (kcal/mol): -1388.0568105991