Molecule SMILES: CC(=O)C1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 2.80424, 1.29638, 1.0796
Dipole moment mu (Debye): 1.4154
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1145.4807
Zero-point vibrational energy (Hartree): 0.132658
Internal energy at 0 K (Hartree): -459.017765
Internal energy at 298.15 K (Hartree): -459.008548
Enthalpy at 298.15 K (Hartree): -459.007604
Free energy at 298.15 K (Hartree): -459.052582
Heat capacity at 298.15 K (cal/mol K): 33.159
Atomization energy at 0 K (kcal/mol): -1720.1352009081
Atomization energy at 298.15 K (kcal/mol): -1729.4606121571
Atomization enthalpy at 298.15 K (kcal/mol): -1738.943528165
Atomization free energy at 298.15 K (kcal/mol): -1605.587198012