Molecule SMILES: OCC1=CC2(CO2)CC1
Rotational constants A, B, C (GHz): 3.28538, 1.0404, 0.8505
Dipole moment mu (Debye): 1.6238
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1364.8292
Zero-point vibrational energy (Hartree): 0.158912
Internal energy at 0 K (Hartree): -423.015815
Internal energy at 298.15 K (Hartree): -423.00706
Enthalpy at 298.15 K (Hartree): -423.006115
Free energy at 298.15 K (Hartree): -423.050164
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1855.244791207
Atomization energy at 298.15 K (kcal/mol): -1866.6378446111
Atomization enthalpy at 298.15 K (kcal/mol): -1877.30612512
Atomization free energy at 298.15 K (kcal/mol): -1727.2881759991