Molecule SMILES: CC(O)CCCC=O
Rotational constants A, B, C (GHz): 6.30961, 0.67152, 0.63447
Dipole moment mu (Debye): 3.4669
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1738.8044
Zero-point vibrational energy (Hartree): 0.173915
Internal energy at 0 K (Hartree): -386.15587
Internal energy at 298.15 K (Hartree): -386.145835
Enthalpy at 298.15 K (Hartree): -386.144891
Free energy at 298.15 K (Hartree): -386.191879
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1846.6359952361
Atomization energy at 298.15 K (kcal/mol): -1858.113762355
Atomization enthalpy at 298.15 K (kcal/mol): -1869.376293887
Atomization free energy at 298.15 K (kcal/mol): -1715.477201601