Molecule SMILES: CC(O)CC(O)CC=O
Rotational constants A, B, C (GHz): 4.19033, 0.66582, 0.60409
Dipole moment mu (Debye): 5.3132
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1835.0728
Zero-point vibrational energy (Hartree): 0.179041
Internal energy at 0 K (Hartree): -461.375483
Internal energy at 298.15 K (Hartree): -461.364694
Enthalpy at 298.15 K (Hartree): -461.36375
Free energy at 298.15 K (Hartree): -461.412451
Heat capacity at 298.15 K (cal/mol K): 38.415
Atomization energy at 0 K (kcal/mol): -1943.9212255421
Atomization energy at 298.15 K (kcal/mol): -1955.814403619
Atomization enthalpy at 298.15 K (kcal/mol): -1967.669303647
Atomization free energy at 298.15 K (kcal/mol): -1803.981070961