Molecule SMILES: CCC(=O)CCC(C)O
Rotational constants A, B, C (GHz): 4.4418, 0.59517, 0.56382
Dipole moment mu (Debye): 1.216
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 2068.0871
Zero-point vibrational energy (Hartree): 0.202014
Internal energy at 0 K (Hartree): -425.459532
Internal energy at 298.15 K (Hartree): -425.448057
Enthalpy at 298.15 K (Hartree): -425.447113
Free energy at 298.15 K (Hartree): -425.497688
Heat capacity at 298.15 K (cal/mol K): 40.416
Atomization energy at 0 K (kcal/mol): -2132.9959623321
Atomization energy at 298.15 K (kcal/mol): -2146.236402232
Atomization enthalpy at 298.15 K (kcal/mol): -2159.27729427
Atomization free energy at 298.15 K (kcal/mol): -1980.686350343