Molecule SMILES: CC(O)C1=CCCC1=O
Rotational constants A, B, C (GHz): 2.72498, 1.29674, 1.05571
Dipole moment mu (Debye): 3.9689
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1209.0453
Zero-point vibrational energy (Hartree): 0.159076
Internal energy at 0 K (Hartree): -423.073171
Internal energy at 298.15 K (Hartree): -423.064296
Enthalpy at 298.15 K (Hartree): -423.063352
Free energy at 298.15 K (Hartree): -423.10704
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1891.2361974111
Atomization energy at 298.15 K (kcal/mol): -1902.553949735
Atomization enthalpy at 298.15 K (kcal/mol): -1913.222857753
Atomization free energy at 298.15 K (kcal/mol): -1762.9783778831