Molecule SMILES: OC1C=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.00825, 1.68519, 1.45236
Dipole moment mu (Debye): 0.7561
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 933.0429
Zero-point vibrational energy (Hartree): 0.138545
Internal energy at 0 K (Hartree): -458.964007
Internal energy at 298.15 K (Hartree): -458.957036
Enthalpy at 298.15 K (Hartree): -458.956092
Free energy at 298.15 K (Hartree): -458.995237
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1686.4015720861
Atomization energy at 298.15 K (kcal/mol): -1697.136368549
Atomization enthalpy at 298.15 K (kcal/mol): -1706.619284557
Atomization free energy at 298.15 K (kcal/mol): -1569.602694407