Molecule SMILES: O=CC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.28073, 1.23116, 1.00768
Dipole moment mu (Debye): 1.0717
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.141
Electronic spatial extent r2 (Bohr^2): 1140.5896
Zero-point vibrational energy (Hartree): 0.110579
Internal energy at 0 K (Hartree): -457.695676
Internal energy at 298.15 K (Hartree): -457.687846
Enthalpy at 298.15 K (Hartree): -457.686901
Free energy at 298.15 K (Hartree): -457.729481
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1518.3640745211
Atomization energy at 298.15 K (kcal/mol): -1526.782735265
Atomization enthalpy at 298.15 K (kcal/mol): -1535.079031754
Atomization free energy at 298.15 K (kcal/mol): -1416.551994289