Molecule SMILES: CC1=CC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.62842, 1.6936, 1.22155
Dipole moment mu (Debye): 4.107
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1037.3015
Zero-point vibrational energy (Hartree): 0.136768
Internal energy at 0 K (Hartree): -421.834023
Internal energy at 298.15 K (Hartree): -421.826543
Enthalpy at 298.15 K (Hartree): -421.825599
Free energy at 298.15 K (Hartree): -421.865865
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1741.5112949931
Atomization energy at 298.15 K (kcal/mol): -1751.9273168841
Atomization enthalpy at 298.15 K (kcal/mol): -1761.4102328921
Atomization free energy at 298.15 K (kcal/mol): -1625.352476494