Molecule SMILES: CCC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.69416, 1.53386, 1.1024
Dipole moment mu (Debye): 1.683
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1122.4788
Zero-point vibrational energy (Hartree): 0.149835
Internal energy at 0 K (Hartree): -384.978302
Internal energy at 298.15 K (Hartree): -384.968527
Enthalpy at 298.15 K (Hartree): -384.967583
Free energy at 298.15 K (Hartree): -385.013699
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1735.553097038
Atomization energy at 298.15 K (kcal/mol): -1745.416911009
Atomization enthalpy at 298.15 K (kcal/mol): -1755.493450531
Atomization free energy at 298.15 K (kcal/mol): -1617.381229667