Molecule SMILES: CCCC(=O)CC
Rotational constants A, B, C (GHz): 7.95712, 1.11423, 1.00746
Dipole moment mu (Debye): 2.426
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1207.804
Zero-point vibrational energy (Hartree): 0.168958
Internal energy at 0 K (Hartree): -310.955141
Internal energy at 298.15 K (Hartree): -310.945889
Enthalpy at 298.15 K (Hartree): -310.944945
Free energy at 298.15 K (Hartree): -310.990516
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1761.2006448861
Atomization energy at 298.15 K (kcal/mol): -1772.2811988081
Atomization enthalpy at 298.15 K (kcal/mol): -1782.951361844
Atomization free energy at 298.15 K (kcal/mol): -1639.0271526221