Molecule SMILES: CCC(=O)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.9006, 1.00544, 0.9631
Dipole moment mu (Debye): 3.2252
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1386.6631
Zero-point vibrational energy (Hartree): 0.180298
Internal energy at 0 K (Hartree): -424.243037
Internal energy at 298.15 K (Hartree): -424.232948
Enthalpy at 298.15 K (Hartree): -424.232004
Free energy at 298.15 K (Hartree): -424.278425
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -1997.4860212911
Atomization energy at 298.15 K (kcal/mol): -2009.8190831771
Atomization enthalpy at 298.15 K (kcal/mol): -2021.673983205
Atomization free energy at 298.15 K (kcal/mol): -1856.8104261621