Molecule SMILES: CCCC(=O)C(C)CO
Rotational constants A, B, C (GHz): 3.776, 0.66299, 0.63374
Dipole moment mu (Debye): 1.2131
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1894.9371
Zero-point vibrational energy (Hartree): 0.20231
Internal energy at 0 K (Hartree): -425.451869
Internal energy at 298.15 K (Hartree): -425.44024
Enthalpy at 298.15 K (Hartree): -425.439296
Free energy at 298.15 K (Hartree): -425.490013
Heat capacity at 298.15 K (cal/mol K): 40.418
Atomization energy at 0 K (kcal/mol): -2128.1873608651
Atomization energy at 298.15 K (kcal/mol): -2141.3311643791
Atomization enthalpy at 298.15 K (kcal/mol): -2154.3720564171
Atomization free energy at 298.15 K (kcal/mol): -1975.870218768