Molecule SMILES: CCCOCCC(=O)C
Rotational constants A, B, C (GHz): 6.71526, 0.47001, 0.44655
Dipole moment mu (Debye): 1.7478
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 2498.8863
Zero-point vibrational energy (Hartree): 0.201679
Internal energy at 0 K (Hartree): -425.449368
Internal energy at 298.15 K (Hartree): -425.437638
Enthalpy at 298.15 K (Hartree): -425.436694
Free energy at 298.15 K (Hartree): -425.48857
Heat capacity at 298.15 K (cal/mol K): 39.524
Atomization energy at 0 K (kcal/mol): -2126.6179608561
Atomization energy at 298.15 K (kcal/mol): -2139.698385961
Atomization enthalpy at 298.15 K (kcal/mol): -2152.739277999
Atomization free energy at 298.15 K (kcal/mol): -1974.964723281