Molecule SMILES: CC(O)C1COCCO1
Rotational constants A, B, C (GHz): 3.13145, 1.11628, 0.99865
Dipole moment mu (Debye): 1.5888
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1282.4468
Zero-point vibrational energy (Hartree): 0.18298
Internal energy at 0 K (Hartree): -461.361005
Internal energy at 298.15 K (Hartree): -461.352029
Enthalpy at 298.15 K (Hartree): -461.351085
Free energy at 298.15 K (Hartree): -461.394551
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -1934.8361502401
Atomization energy at 298.15 K (kcal/mol): -1947.867002134
Atomization enthalpy at 298.15 K (kcal/mol): -1959.721902162
Atomization free energy at 298.15 K (kcal/mol): -1792.7486598611