Molecule SMILES: COC(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.58822, 1.71525, 1.36481
Dipole moment mu (Debye): 2.7024
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 990.5469
Zero-point vibrational energy (Hartree): 0.149332
Internal energy at 0 K (Hartree): -422.065881
Internal energy at 298.15 K (Hartree): -422.05587
Enthalpy at 298.15 K (Hartree): -422.054926
Free energy at 298.15 K (Hartree): -422.100795
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1653.8338549861
Atomization energy at 298.15 K (kcal/mol): -1663.5489493241
Atomization enthalpy at 298.15 K (kcal/mol): -1673.6254888461
Atomization free energy at 298.15 K (kcal/mol): -1535.102877096