Molecule SMILES: CC(CCO)CC=O
Rotational constants A, B, C (GHz): 5.97607, 0.75171, 0.70098
Dipole moment mu (Debye): 3.1663
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1574.0816
Zero-point vibrational energy (Hartree): 0.173922
Internal energy at 0 K (Hartree): -386.148286
Internal energy at 298.15 K (Hartree): -386.138128
Enthalpy at 298.15 K (Hartree): -386.137184
Free energy at 298.15 K (Hartree): -386.18446
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -1841.87696698
Atomization energy at 298.15 K (kcal/mol): -1853.277550492
Atomization enthalpy at 298.15 K (kcal/mol): -1864.540082024
Atomization free energy at 298.15 K (kcal/mol): -1710.82171233