Molecule SMILES: CCCC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.23199, 0.99484, 0.84895
Dipole moment mu (Debye): 2.9139
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1396.8221
Zero-point vibrational energy (Hartree): 0.174189
Internal energy at 0 K (Hartree): -386.171549
Internal energy at 298.15 K (Hartree): -386.161665
Enthalpy at 298.15 K (Hartree): -386.160721
Free energy at 298.15 K (Hartree): -386.206972
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1856.4747088471
Atomization energy at 298.15 K (kcal/mol): -1868.0472298251
Atomization enthalpy at 298.15 K (kcal/mol): -1879.309761357
Atomization free energy at 298.15 K (kcal/mol): -1724.9481949381