Molecule SMILES: CCCC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.55818, 1.02913, 0.85711
Dipole moment mu (Debye): 0.2305
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1354.4395
Zero-point vibrational energy (Hartree): 0.149809
Internal energy at 0 K (Hartree): -384.984265
Internal energy at 298.15 K (Hartree): -384.974386
Enthalpy at 298.15 K (Hartree): -384.973442
Free energy at 298.15 K (Hartree): -385.020418
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1739.2949332051
Atomization energy at 298.15 K (kcal/mol): -1749.09348624
Atomization enthalpy at 298.15 K (kcal/mol): -1759.170025762
Atomization free energy at 298.15 K (kcal/mol): -1621.5974626381