Molecule SMILES: OCC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.5007, 0.96012, 0.87945
Dipole moment mu (Debye): 1.0585
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1305.5663
Zero-point vibrational energy (Hartree): 0.134484
Internal energy at 0 K (Hartree): -458.89406
Internal energy at 298.15 K (Hartree): -458.88589
Enthalpy at 298.15 K (Hartree): -458.884945
Free energy at 298.15 K (Hartree): -458.928174
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1642.5092000631
Atomization energy at 298.15 K (kcal/mol): -1652.491613235
Atomization enthalpy at 298.15 K (kcal/mol): -1661.973901734
Atomization free energy at 298.15 K (kcal/mol): -1527.5200583401