Molecule SMILES: CCCC(=O)C
Rotational constants A, B, C (GHz): 8.36053, 1.7817, 1.52355
Dipole moment mu (Debye): 2.5426
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 817.4605
Zero-point vibrational energy (Hartree): 0.140374
Internal energy at 0 K (Hartree): -271.666055
Internal energy at 298.15 K (Hartree): -271.658117
Enthalpy at 298.15 K (Hartree): -271.657173
Free energy at 298.15 K (Hartree): -271.699054
Heat capacity at 298.15 K (cal/mol K): 26.57
Atomization energy at 0 K (kcal/mol): -1483.987248974
Atomization energy at 298.15 K (kcal/mol): -1493.226063981
Atomization enthalpy at 298.15 K (kcal/mol): -1502.117866511
Atomization free energy at 298.15 K (kcal/mol): -1382.820875503