Molecule SMILES: CCc1ccc[nH]c1=O
Rotational constants A, B, C (GHz): 2.83414, 1.41951, 1.01772
Dipole moment mu (Debye): 3.5596
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1181.4845
Zero-point vibrational energy (Hartree): 0.149934
Internal energy at 0 K (Hartree): -402.033385
Internal energy at 298.15 K (Hartree): -402.025264
Enthalpy at 298.15 K (Hartree): -402.02432
Free energy at 298.15 K (Hartree): -402.066188
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1854.3418057561
Atomization energy at 298.15 K (kcal/mol): -1865.2441471221
Atomization enthalpy at 298.15 K (kcal/mol): -1875.320059135
Atomization free energy at 298.15 K (kcal/mol): -1732.0484592731