Molecule SMILES: CC(O)C1CCOCC1
Rotational constants A, B, C (GHz): 3.08568, 1.03741, 0.82443
Dipole moment mu (Debye): 1.966
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1436.4002
Zero-point vibrational energy (Hartree): 0.206596
Internal energy at 0 K (Hartree): -425.439207
Internal energy at 298.15 K (Hartree): -425.429857
Enthalpy at 298.15 K (Hartree): -425.428913
Free energy at 298.15 K (Hartree): -425.473155
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -2120.2418419071
Atomization energy at 298.15 K (kcal/mol): -2134.8157384321
Atomization enthalpy at 298.15 K (kcal/mol): -2147.8566304701
Atomization free energy at 298.15 K (kcal/mol): -1965.2916720461