Molecule SMILES: CCC(=O)CC#CC=O
Rotational constants A, B, C (GHz): 7.40474, 0.52824, 0.49816
Dipole moment mu (Debye): 4.7263
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 2128.3461
Zero-point vibrational energy (Hartree): 0.131359
Internal energy at 0 K (Hartree): -421.82614
Internal energy at 298.15 K (Hartree): -421.81548
Enthalpy at 298.15 K (Hartree): -421.814536
Free energy at 298.15 K (Hartree): -421.86513
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1736.5646415461
Atomization energy at 298.15 K (kcal/mol): -1744.985184817
Atomization enthalpy at 298.15 K (kcal/mol): -1754.468100825
Atomization free energy at 298.15 K (kcal/mol): -1624.8912573791