Molecule SMILES: CC(O)CCCCO
Rotational constants A, B, C (GHz): 6.29173, 0.62407, 0.591
Dipole moment mu (Debye): 0.054
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1896.3366
Zero-point vibrational energy (Hartree): 0.197986
Internal energy at 0 K (Hartree): -387.341625
Internal energy at 298.15 K (Hartree): -387.331063
Enthalpy at 298.15 K (Hartree): -387.330119
Free energy at 298.15 K (Hartree): -387.377718
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -1962.8563096171
Atomization energy at 298.15 K (kcal/mol): -1975.780484981
Atomization enthalpy at 298.15 K (kcal/mol): -1988.229008523
Atomization free energy at 298.15 K (kcal/mol): -1818.379264966