Molecule SMILES: CCCC(=O)C(=O)CC
Rotational constants A, B, C (GHz): 4.37986, 0.70026, 0.61502
Dipole moment mu (Debye): 0.0847
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1877.2128
Zero-point vibrational energy (Hartree): 0.178305
Internal energy at 0 K (Hartree): -424.273507
Internal energy at 298.15 K (Hartree): -424.262316
Enthalpy at 298.15 K (Hartree): -424.261372
Free energy at 298.15 K (Hartree): -424.311745
Heat capacity at 298.15 K (cal/mol K): 38.148
Atomization energy at 0 K (kcal/mol): -2016.6062205211
Atomization energy at 298.15 K (kcal/mol): -2028.247767489
Atomization enthalpy at 298.15 K (kcal/mol): -2040.1026675171
Atomization free energy at 298.15 K (kcal/mol): -1877.719026042