Molecule SMILES: CC(C)(CCC=O)CO
Rotational constants A, B, C (GHz): 3.69333, 0.66715, 0.66091
Dipole moment mu (Debye): 3.0863
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1781.0204
Zero-point vibrational energy (Hartree): 0.201709
Internal energy at 0 K (Hartree): -425.438021
Internal energy at 298.15 K (Hartree): -425.426561
Enthalpy at 298.15 K (Hartree): -425.425616
Free energy at 298.15 K (Hartree): -425.475314
Heat capacity at 298.15 K (cal/mol K): 40.693
Atomization energy at 0 K (kcal/mol): -2119.4976162331
Atomization energy at 298.15 K (kcal/mol): -2132.747468768
Atomization enthalpy at 298.15 K (kcal/mol): -2145.787733297
Atomization free energy at 298.15 K (kcal/mol): -1966.6464639771