Molecule SMILES: CC1=CC(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.84904, 1.42165, 1.02528
Dipole moment mu (Debye): 3.5203
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1143.5328
Zero-point vibrational energy (Hartree): 0.134977
Internal energy at 0 K (Hartree): -421.850901
Internal energy at 298.15 K (Hartree): -421.842699
Enthalpy at 298.15 K (Hartree): -421.841755
Free energy at 298.15 K (Hartree): -421.883853
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1752.1023918951
Atomization energy at 298.15 K (kcal/mol): -1762.065352288
Atomization enthalpy at 298.15 K (kcal/mol): -1771.548268296
Atomization free energy at 298.15 K (kcal/mol): -1636.640108386