Molecule SMILES: CC(=O)C(=O)C1CC1O
Rotational constants A, B, C (GHz): 3.25122, 1.06838, 0.92318
Dipole moment mu (Debye): 1.0651
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1290.1408
Zero-point vibrational energy (Hartree): 0.133053
Internal energy at 0 K (Hartree): -458.982023
Internal energy at 298.15 K (Hartree): -458.972784
Enthalpy at 298.15 K (Hartree): -458.971839
Free energy at 298.15 K (Hartree): -459.016844
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1697.7067742301
Atomization energy at 298.15 K (kcal/mol): -1707.018380281
Atomization enthalpy at 298.15 K (kcal/mol): -1716.50066878
Atomization free energy at 298.15 K (kcal/mol): -1583.16128137