Molecule SMILES: CCC(=O)CC(=O)C
Rotational constants A, B, C (GHz): 2.87021, 1.52929, 1.1652
Dipole moment mu (Debye): 1.7155
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1082.1617
Zero-point vibrational energy (Hartree): 0.150657
Internal energy at 0 K (Hartree): -384.987045
Internal energy at 298.15 K (Hartree): -384.977594
Enthalpy at 298.15 K (Hartree): -384.97665
Free energy at 298.15 K (Hartree): -385.022005
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1741.0394082251
Atomization energy at 298.15 K (kcal/mol): -1751.106535112
Atomization enthalpy at 298.15 K (kcal/mol): -1761.183074634
Atomization free energy at 298.15 K (kcal/mol): -1622.593319421