Molecule SMILES: CCOCCCOC=O
Rotational constants A, B, C (GHz): 7.28289, 0.42258, 0.41141
Dipole moment mu (Debye): 4.8052
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 2602.2123
Zero-point vibrational energy (Hartree): 0.179454
Internal energy at 0 K (Hartree): -461.378595
Internal energy at 298.15 K (Hartree): -461.367568
Enthalpy at 298.15 K (Hartree): -461.366624
Free energy at 298.15 K (Hartree): -461.417241
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -1945.8740335501
Atomization energy at 298.15 K (kcal/mol): -1957.617864485
Atomization enthalpy at 298.15 K (kcal/mol): -1969.472764513
Atomization free energy at 298.15 K (kcal/mol): -1806.9868390711