Molecule SMILES: CC1=CC(=O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.44508, 1.6048, 1.00063
Dipole moment mu (Debye): 4.1968
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 1121.097
Zero-point vibrational energy (Hartree): 0.110872
Internal energy at 0 K (Hartree): -457.802747
Internal energy at 298.15 K (Hartree): -457.794213
Enthalpy at 298.15 K (Hartree): -457.793269
Free energy at 298.15 K (Hartree): -457.836129
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1585.5520906601
Atomization energy at 298.15 K (kcal/mol): -1593.528985068
Atomization enthalpy at 298.15 K (kcal/mol): -1601.8259090661
Atomization free energy at 298.15 K (kcal/mol): -1483.4745741211