Molecule SMILES: CCCCOC(=O)CC
Rotational constants A, B, C (GHz): 6.62907, 0.50978, 0.48181
Dipole moment mu (Debye): 1.8783
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2367.0444
Zero-point vibrational energy (Hartree): 0.20311
Internal energy at 0 K (Hartree): -425.480811
Internal energy at 298.15 K (Hartree): -425.469366
Enthalpy at 298.15 K (Hartree): -425.468422
Free energy at 298.15 K (Hartree): -425.519699
Heat capacity at 298.15 K (cal/mol K): 39.037
Atomization energy at 0 K (kcal/mol): -2146.3487263431
Atomization energy at 298.15 K (kcal/mol): -2159.607991513
Atomization enthalpy at 298.15 K (kcal/mol): -2172.648883551
Atomization free energy at 298.15 K (kcal/mol): -1994.498450942