Molecule SMILES: CCC(=O)CCC=O
Rotational constants A, B, C (GHz): 7.64485, 0.74011, 0.6973
Dipole moment mu (Debye): 3.3773
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1587.2581
Zero-point vibrational energy (Hartree): 0.150021
Internal energy at 0 K (Hartree): -384.977637
Internal energy at 298.15 K (Hartree): -384.967952
Enthalpy at 298.15 K (Hartree): -384.967008
Free energy at 298.15 K (Hartree): -385.013823
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1735.1358035531
Atomization energy at 298.15 K (kcal/mol): -1745.056093334
Atomization enthalpy at 298.15 K (kcal/mol): -1755.132632856
Atomization free energy at 298.15 K (kcal/mol): -1617.459040783