Molecule SMILES: CC(O)CC(C)CC=O
Rotational constants A, B, C (GHz): 2.94489, 0.71966, 0.66328
Dipole moment mu (Debye): 3.6564
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1789.9575
Zero-point vibrational energy (Hartree): 0.201813
Internal energy at 0 K (Hartree): -425.444362
Internal energy at 298.15 K (Hartree): -425.432966
Enthalpy at 298.15 K (Hartree): -425.432021
Free energy at 298.15 K (Hartree): -425.482261
Heat capacity at 298.15 K (cal/mol K): 40.313
Atomization energy at 0 K (kcal/mol): -2123.4766508021
Atomization energy at 298.15 K (kcal/mol): -2136.7666639131
Atomization enthalpy at 298.15 K (kcal/mol): -2149.806928442
Atomization free energy at 298.15 K (kcal/mol): -1971.0057690001