Molecule SMILES: CC(=O)CCOCCO
Rotational constants A, B, C (GHz): 4.84476, 0.53758, 0.50341
Dipole moment mu (Debye): 2.0513
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 2179.5313
Zero-point vibrational energy (Hartree): 0.178903
Internal energy at 0 K (Hartree): -461.371987
Internal energy at 298.15 K (Hartree): -461.360837
Enthalpy at 298.15 K (Hartree): -461.359892
Free energy at 298.15 K (Hartree): -461.410648
Heat capacity at 298.15 K (cal/mol K): 37.751
Atomization energy at 0 K (kcal/mol): -1941.7274540781
Atomization energy at 298.15 K (kcal/mol): -1953.3941014061
Atomization enthalpy at 298.15 K (kcal/mol): -1965.2483739251
Atomization free energy at 298.15 K (kcal/mol): -1802.849672234