Molecule SMILES: CCC(O)C(=O)C(C)=O
Rotational constants A, B, C (GHz): 2.63018, 1.07297, 0.8414
Dipole moment mu (Debye): 1.8619
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1416.8433
Zero-point vibrational energy (Hartree): 0.154995
Internal energy at 0 K (Hartree): -460.198972
Internal energy at 298.15 K (Hartree): -460.188288
Enthalpy at 298.15 K (Hartree): -460.187344
Free energy at 298.15 K (Hartree): -460.235756
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -1833.5016043571
Atomization energy at 298.15 K (kcal/mol): -1843.683565391
Atomization enthalpy at 298.15 K (kcal/mol): -1854.352473409
Atomization free energy at 298.15 K (kcal/mol): -1706.816949892