Molecule SMILES: CCCC(=O)CC=O
Rotational constants A, B, C (GHz): 4.81794, 0.83891, 0.7728
Dipole moment mu (Debye): 2.6221
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1490.832
Zero-point vibrational energy (Hartree): 0.150235
Internal energy at 0 K (Hartree): -384.975609
Internal energy at 298.15 K (Hartree): -384.966051
Enthalpy at 298.15 K (Hartree): -384.965107
Free energy at 298.15 K (Hartree): -385.011701
Heat capacity at 298.15 K (cal/mol K): 32.339
Atomization energy at 0 K (kcal/mol): -1733.8632153011
Atomization energy at 298.15 K (kcal/mol): -1743.863198725
Atomization enthalpy at 298.15 K (kcal/mol): -1753.939738247
Atomization free energy at 298.15 K (kcal/mol): -1616.1274666851