Molecule SMILES: CC(O)CC(=O)C(C)=O
Rotational constants A, B, C (GHz): 2.88658, 1.05252, 0.89012
Dipole moment mu (Debye): 1.4127
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1376.7698
Zero-point vibrational energy (Hartree): 0.155252
Internal energy at 0 K (Hartree): -460.200132
Internal energy at 298.15 K (Hartree): -460.189622
Enthalpy at 298.15 K (Hartree): -460.188678
Free energy at 298.15 K (Hartree): -460.236566
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -1834.2295147971
Atomization energy at 298.15 K (kcal/mol): -1844.520662397
Atomization enthalpy at 298.15 K (kcal/mol): -1855.189570415
Atomization free energy at 298.15 K (kcal/mol): -1707.325232182