Molecule SMILES: CCCC(=O)CC(=O)C
Rotational constants A, B, C (GHz): 2.92959, 0.8106, 0.71752
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1684.7501
Zero-point vibrational energy (Hartree): 0.178548
Internal energy at 0 K (Hartree): -424.278174
Internal energy at 298.15 K (Hartree): -424.267216
Enthalpy at 298.15 K (Hartree): -424.266272
Free energy at 298.15 K (Hartree): -424.31603
Heat capacity at 298.15 K (cal/mol K): 37.83
Atomization energy at 0 K (kcal/mol): -2019.534805024
Atomization energy at 298.15 K (kcal/mol): -2031.3225615891
Atomization enthalpy at 298.15 K (kcal/mol): -2043.1774616171
Atomization free energy at 298.15 K (kcal/mol): -1880.407902107