Molecule SMILES: CCOCCCC(=O)C
Rotational constants A, B, C (GHz): 6.36132, 0.467, 0.4422
Dipole moment mu (Debye): 3.4172
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 2508.2767
Zero-point vibrational energy (Hartree): 0.201544
Internal energy at 0 K (Hartree): -425.449267
Internal energy at 298.15 K (Hartree): -425.437498
Enthalpy at 298.15 K (Hartree): -425.436553
Free energy at 298.15 K (Hartree): -425.48907
Heat capacity at 298.15 K (cal/mol K): 39.516
Atomization energy at 0 K (kcal/mol): -2126.5545824471
Atomization energy at 298.15 K (kcal/mol): -2139.610534701
Atomization enthalpy at 298.15 K (kcal/mol): -2152.65079923
Atomization free energy at 298.15 K (kcal/mol): -1975.2784777811