Molecule SMILES: CC(O)C(O)C(C)C=O
Rotational constants A, B, C (GHz): 2.19303, 1.11345, 1.08591
Dipole moment mu (Debye): 2.3519
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1310.1247
Zero-point vibrational energy (Hartree): 0.179145
Internal energy at 0 K (Hartree): -461.376089
Internal energy at 298.15 K (Hartree): -461.365366
Enthalpy at 298.15 K (Hartree): -461.364422
Free energy at 298.15 K (Hartree): -461.411765
Heat capacity at 298.15 K (cal/mol K): 38.92
Atomization energy at 0 K (kcal/mol): -1944.3014959961
Atomization energy at 298.15 K (kcal/mol): -1956.236089667
Atomization enthalpy at 298.15 K (kcal/mol): -1968.090989695
Atomization free energy at 298.15 K (kcal/mol): -1803.550599787