Molecule SMILES: CCC(CO)CC=O
Rotational constants A, B, C (GHz): 3.18702, 1.10276, 0.87643
Dipole moment mu (Debye): 3.2822
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1317.1217
Zero-point vibrational energy (Hartree): 0.173988
Internal energy at 0 K (Hartree): -386.147735
Internal energy at 298.15 K (Hartree): -386.137579
Enthalpy at 298.15 K (Hartree): -386.136635
Free energy at 298.15 K (Hartree): -386.184099
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1841.5312095211
Atomization energy at 298.15 K (kcal/mol): -1852.9330480511
Atomization enthalpy at 298.15 K (kcal/mol): -1864.195579583
Atomization free energy at 298.15 K (kcal/mol): -1710.595181581