Molecule SMILES: O=C1C=CC2OCC1O2
Rotational constants A, B, C (GHz): 2.9686, 1.81195, 1.47334
Dipole moment mu (Debye): 1.9961
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 889.7101
Zero-point vibrational energy (Hartree): 0.11483
Internal energy at 0 K (Hartree): -457.783026
Internal energy at 298.15 K (Hartree): -457.776465
Enthalpy at 298.15 K (Hartree): -457.775521
Free energy at 298.15 K (Hartree): -457.814054
Heat capacity at 298.15 K (cal/mol K): 25.706
Atomization energy at 0 K (kcal/mol): -1573.1769856711
Atomization energy at 298.15 K (kcal/mol): -1582.391955336
Atomization enthalpy at 298.15 K (kcal/mol): -1590.688879334
Atomization free energy at 298.15 K (kcal/mol): -1469.622312946