Molecule SMILES: OCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.16984, 1.42015, 1.34103
Dipole moment mu (Debye): 0.6885
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 942.3317
Zero-point vibrational energy (Hartree): 0.13114
Internal energy at 0 K (Hartree): -383.68086
Internal energy at 298.15 K (Hartree): -383.67397
Enthalpy at 298.15 K (Hartree): -383.673025
Free energy at 298.15 K (Hartree): -383.712152
Heat capacity at 298.15 K (cal/mol K): 26.466
Atomization energy at 0 K (kcal/mol): -1549.2481849741
Atomization energy at 298.15 K (kcal/mol): -1559.1452569221
Atomization enthalpy at 298.15 K (kcal/mol): -1568.035176925
Atomization free energy at 298.15 K (kcal/mol): -1441.87135493