Molecule SMILES: CC(CC(C)C=O)C=O
Rotational constants A, B, C (GHz): 2.18204, 0.92521, 0.8533
Dipole moment mu (Debye): 1.9193
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1508.0435
Zero-point vibrational energy (Hartree): 0.178125
Internal energy at 0 K (Hartree): -424.25418
Internal energy at 298.15 K (Hartree): -424.243188
Enthalpy at 298.15 K (Hartree): -424.242244
Free energy at 298.15 K (Hartree): -424.29257
Heat capacity at 298.15 K (cal/mol K): 37.757
Atomization energy at 0 K (kcal/mol): -2004.4783540781
Atomization energy at 298.15 K (kcal/mol): -2016.2447753371
Atomization enthalpy at 298.15 K (kcal/mol): -2028.0996753651
Atomization free energy at 298.15 K (kcal/mol): -1865.6865409671