Molecule SMILES: O=C1OC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.88687, 1.82871, 1.58149
Dipole moment mu (Debye): 3.5528
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 875.434
Zero-point vibrational energy (Hartree): 0.115166
Internal energy at 0 K (Hartree): -457.810296
Internal energy at 298.15 K (Hartree): -457.803951
Enthalpy at 298.15 K (Hartree): -457.803006
Free energy at 298.15 K (Hartree): -457.840952
Heat capacity at 298.15 K (cal/mol K): 25.454
Atomization energy at 0 K (kcal/mol): -1590.2891561011
Atomization energy at 298.15 K (kcal/mol): -1599.63966771
Atomization enthalpy at 298.15 K (kcal/mol): -1607.935964199
Atomization free energy at 298.15 K (kcal/mol): -1486.5010500281