Molecule SMILES: CC(=O)OCCCCO
Rotational constants A, B, C (GHz): 6.73365, 0.46281, 0.43894
Dipole moment mu (Debye): 3.267
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 2431.1073
Zero-point vibrational energy (Hartree): 0.179412
Internal energy at 0 K (Hartree): -461.400014
Internal energy at 298.15 K (Hartree): -461.388655
Enthalpy at 298.15 K (Hartree): -461.387711
Free energy at 298.15 K (Hartree): -461.439014
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -1959.3146488211
Atomization energy at 298.15 K (kcal/mol): -1970.8501467681
Atomization enthalpy at 298.15 K (kcal/mol): -1982.705046796
Atomization free energy at 298.15 K (kcal/mol): -1820.649592528