Molecule SMILES: CCC(CO)CCC=O
Rotational constants A, B, C (GHz): 2.13335, 0.7598, 0.59017
Dipole moment mu (Debye): 3.7525
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1898.2981
Zero-point vibrational energy (Hartree): 0.20254
Internal energy at 0 K (Hartree): -425.436651
Internal energy at 298.15 K (Hartree): -425.425146
Enthalpy at 298.15 K (Hartree): -425.424202
Free energy at 298.15 K (Hartree): -425.4751
Heat capacity at 298.15 K (cal/mol K): 39.675
Atomization energy at 0 K (kcal/mol): -2118.6379289031
Atomization energy at 298.15 K (kcal/mol): -2131.859543533
Atomization enthalpy at 298.15 K (kcal/mol): -2144.900435571
Atomization free energy at 298.15 K (kcal/mol): -1966.512177051