Molecule SMILES: OCC(O)CC=O
Rotational constants A, B, C (GHz): 7.52643, 1.24039, 1.13302
Dipole moment mu (Debye): 1.3133
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 991.1089
Zero-point vibrational energy (Hartree): 0.122703
Internal energy at 0 K (Hartree): -382.790027
Internal energy at 298.15 K (Hartree): -382.781886
Enthalpy at 298.15 K (Hartree): -382.780942
Free energy at 298.15 K (Hartree): -382.823001
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1384.9236581621
Atomization energy at 298.15 K (kcal/mol): -1393.145908589
Atomization enthalpy at 298.15 K (kcal/mol): -1401.444087605
Atomization free energy at 298.15 K (kcal/mol): -1287.473392989