Molecule SMILES: CC(=O)C1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.28894, 1.13117, 0.99221
Dipole moment mu (Debye): 3.5001
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1211.2748
Zero-point vibrational energy (Hartree): 0.131617
Internal energy at 0 K (Hartree): -458.986984
Internal energy at 298.15 K (Hartree): -458.977588
Enthalpy at 298.15 K (Hartree): -458.976644
Free energy at 298.15 K (Hartree): -459.022043
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -1700.8198463791
Atomization energy at 298.15 K (kcal/mol): -1710.0329335171
Atomization enthalpy at 298.15 K (kcal/mol): -1719.5158495251
Atomization free energy at 298.15 K (kcal/mol): -1586.423700661