Molecule SMILES: OC1C2CC(C=O)C1O2
Rotational constants A, B, C (GHz): 2.69378, 1.68512, 1.35482
Dipole moment mu (Debye): 2.6649
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 967.5313
Zero-point vibrational energy (Hartree): 0.136919
Internal energy at 0 K (Hartree): -458.947233
Internal energy at 298.15 K (Hartree): -458.939829
Enthalpy at 298.15 K (Hartree): -458.938885
Free energy at 298.15 K (Hartree): -458.979584
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1675.8757361201
Atomization energy at 298.15 K (kcal/mol): -1686.3388211861
Atomization enthalpy at 298.15 K (kcal/mol): -1695.821737194
Atomization free energy at 298.15 K (kcal/mol): -1559.78029603