Molecule SMILES: CC(CC(O)C=O)C=O
Rotational constants A, B, C (GHz): 3.46414, 0.77037, 0.72562
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1584.0748
Zero-point vibrational energy (Hartree): 0.155131
Internal energy at 0 K (Hartree): -460.181182
Internal energy at 298.15 K (Hartree): -460.170779
Enthalpy at 298.15 K (Hartree): -460.169834
Free energy at 298.15 K (Hartree): -460.218365
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -1822.3382192471
Atomization energy at 298.15 K (kcal/mol): -1832.69651031
Atomization enthalpy at 298.15 K (kcal/mol): -1843.364790819
Atomization free energy at 298.15 K (kcal/mol): -1695.903940873