Molecule SMILES: CC1(CO)OCC11CC1
Rotational constants A, B, C (GHz): 2.62717, 1.25884, 1.21351
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1175.2221
Zero-point vibrational energy (Hartree): 0.181251
Internal energy at 0 K (Hartree): -424.193638
Internal energy at 298.15 K (Hartree): -424.184341
Enthalpy at 298.15 K (Hartree): -424.183397
Free energy at 298.15 K (Hartree): -424.227425
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -1966.4877042001
Atomization energy at 298.15 K (kcal/mol): -1979.3177532141
Atomization enthalpy at 298.15 K (kcal/mol): -1991.172653242
Atomization free energy at 298.15 K (kcal/mol): -1824.807467162