Molecule SMILES: CC(CO)CC(=O)CO
Rotational constants A, B, C (GHz): 4.48163, 0.64391, 0.62336
Dipole moment mu (Debye): 3.9294
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1823.5444
Zero-point vibrational energy (Hartree): 0.17898
Internal energy at 0 K (Hartree): -461.376348
Internal energy at 298.15 K (Hartree): -461.365358
Enthalpy at 298.15 K (Hartree): -461.364414
Free energy at 298.15 K (Hartree): -461.413623
Heat capacity at 298.15 K (cal/mol K): 38.582
Atomization energy at 0 K (kcal/mol): -1944.4640208271
Atomization energy at 298.15 K (kcal/mol): -1956.2310695951
Atomization enthalpy at 298.15 K (kcal/mol): -1968.0859696231
Atomization free energy at 298.15 K (kcal/mol): -1804.716511509