Molecule SMILES: CC(O)CCCCCO
Rotational constants A, B, C (GHz): 5.77402, 0.41901, 0.40266
Dipole moment mu (Debye): 2.7229
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 2719.9467
Zero-point vibrational energy (Hartree): 0.226285
Internal energy at 0 K (Hartree): -426.62999
Internal energy at 298.15 K (Hartree): -426.618023
Enthalpy at 298.15 K (Hartree): -426.617079
Free energy at 298.15 K (Hartree): -426.668482
Heat capacity at 298.15 K (cal/mol K): 42.165
Atomization energy at 0 K (kcal/mol): -2239.6172715401
Atomization energy at 298.15 K (kcal/mol): -2254.3260825
Atomization enthalpy at 298.15 K (kcal/mol): -2268.552966548
Atomization free energy at 298.15 K (kcal/mol): -2074.147540803