Molecule SMILES: CC(=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.77418, 1.54737, 1.34104
Dipole moment mu (Debye): 4.008
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 979.8286
Zero-point vibrational energy (Hartree): 0.152921
Internal energy at 0 K (Hartree): -384.952048
Internal energy at 298.15 K (Hartree): -384.943838
Enthalpy at 298.15 K (Hartree): -384.942894
Free energy at 298.15 K (Hartree): -384.985263
Heat capacity at 298.15 K (cal/mol K): 30.442
Atomization energy at 0 K (kcal/mol): -1719.078475752
Atomization energy at 298.15 K (kcal/mol): -1729.924341308
Atomization enthalpy at 298.15 K (kcal/mol): -1740.00088083
Atomization free energy at 298.15 K (kcal/mol): -1599.537383743