Molecule SMILES: CC(CO)COCCO
Rotational constants A, B, C (GHz): 4.03154, 0.56735, 0.56041
Dipole moment mu (Debye): 3.235
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 2063.9571
Zero-point vibrational energy (Hartree): 0.203073
Internal energy at 0 K (Hartree): -462.545515
Internal energy at 298.15 K (Hartree): -462.534038
Enthalpy at 298.15 K (Hartree): -462.533094
Free energy at 298.15 K (Hartree): -462.583527
Heat capacity at 298.15 K (cal/mol K): 39.989
Atomization energy at 0 K (kcal/mol): -2050.2752159161
Atomization energy at 298.15 K (kcal/mol): -2063.5137732891
Atomization enthalpy at 298.15 K (kcal/mol): -2076.5546653271
Atomization free energy at 298.15 K (kcal/mol): -1897.6192189591