Molecule SMILES: COCC(CO)C(C)C
Rotational constants A, B, C (GHz): 1.74443, 1.02573, 0.77774
Dipole moment mu (Debye): 1.6482
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1646.2565
Zero-point vibrational energy (Hartree): 0.226024
Internal energy at 0 K (Hartree): -426.615725
Internal energy at 298.15 K (Hartree): -426.603848
Enthalpy at 298.15 K (Hartree): -426.602904
Free energy at 298.15 K (Hartree): -426.6532
Heat capacity at 298.15 K (cal/mol K): 42.205
Atomization energy at 0 K (kcal/mol): -2230.6658556551
Atomization energy at 298.15 K (kcal/mol): -2245.4311424251
Atomization enthalpy at 298.15 K (kcal/mol): -2259.658026473
Atomization free energy at 298.15 K (kcal/mol): -2064.557948265