Molecule SMILES: COCC(O)C1CC1
Rotational constants A, B, C (GHz): 2.9987, 1.32548, 0.9762
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1232.2889
Zero-point vibrational energy (Hartree): 0.174961
Internal energy at 0 K (Hartree): -386.108353
Internal energy at 298.15 K (Hartree): -386.098714
Enthalpy at 298.15 K (Hartree): -386.09777
Free energy at 298.15 K (Hartree): -386.143407
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1816.8186500831
Atomization energy at 298.15 K (kcal/mol): -1828.544910766
Atomization enthalpy at 298.15 K (kcal/mol): -1839.807442298
Atomization free energy at 298.15 K (kcal/mol): -1685.0605853531