Molecule SMILES: OCC1=CC(CC1)C=O
Rotational constants A, B, C (GHz): 3.10413, 0.92618, 0.74412
Dipole moment mu (Debye): 4.6084
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1497.5378
Zero-point vibrational energy (Hartree): 0.158169
Internal energy at 0 K (Hartree): -423.043519
Internal energy at 298.15 K (Hartree): -423.03416
Enthalpy at 298.15 K (Hartree): -423.033216
Free energy at 298.15 K (Hartree): -423.078746
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1872.6293005431
Atomization energy at 298.15 K (kcal/mol): -1883.6433385111
Atomization enthalpy at 298.15 K (kcal/mol): -1894.312246529
Atomization free energy at 298.15 K (kcal/mol): -1745.2236382371