Molecule SMILES: OCCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.46029, 0.86839, 0.83865
Dipole moment mu (Debye): 2.7873
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1416.2583
Zero-point vibrational energy (Hartree): 0.159421
Internal energy at 0 K (Hartree): -422.969422
Internal energy at 298.15 K (Hartree): -422.961062
Enthalpy at 298.15 K (Hartree): -422.960118
Free energy at 298.15 K (Hartree): -423.003214
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1826.1327661701
Atomization energy at 298.15 K (kcal/mol): -1837.7736856291
Atomization enthalpy at 298.15 K (kcal/mol): -1848.442593647
Atomization free energy at 298.15 K (kcal/mol): -1697.826628449