Molecule SMILES: OCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.30941, 1.64353, 1.41366
Dipole moment mu (Debye): 0.7714
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 890.5491
Zero-point vibrational energy (Hartree): 0.130549
Internal energy at 0 K (Hartree): -420.841553
Internal energy at 298.15 K (Hartree): -420.834215
Enthalpy at 298.15 K (Hartree): -420.833271
Free energy at 298.15 K (Hartree): -420.873322
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1513.408635948
Atomization energy at 298.15 K (kcal/mol): -1523.023956355
Atomization enthalpy at 298.15 K (kcal/mol): -1531.9145038671
Atomization free energy at 298.15 K (kcal/mol): -1406.075104025