Molecule SMILES: CC(C)(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 2.64568, 1.17133, 0.99176
Dipole moment mu (Debye): 1.558
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1247.0862
Zero-point vibrational energy (Hartree): 0.154754
Internal energy at 0 K (Hartree): -460.177599
Internal energy at 298.15 K (Hartree): -460.166925
Enthalpy at 298.15 K (Hartree): -460.16598
Free energy at 298.15 K (Hartree): -460.213151
Heat capacity at 298.15 K (cal/mol K): 37.642
Atomization energy at 0 K (kcal/mol): -1820.0898545001
Atomization energy at 298.15 K (kcal/mol): -1830.278090624
Atomization enthalpy at 298.15 K (kcal/mol): -1840.946371133
Atomization free energy at 298.15 K (kcal/mol): -1692.632108947