Molecule SMILES: CC1C=CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.26451, 1.89317, 1.17538
Dipole moment mu (Debye): 4.213
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1049.407
Zero-point vibrational energy (Hartree): 0.135597
Internal energy at 0 K (Hartree): -421.838425
Internal energy at 298.15 K (Hartree): -421.830416
Enthalpy at 298.15 K (Hartree): -421.829472
Free energy at 298.15 K (Hartree): -421.871171
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1744.273589611
Atomization energy at 298.15 K (kcal/mol): -1754.3576592411
Atomization enthalpy at 298.15 K (kcal/mol): -1763.8405752491
Atomization free energy at 298.15 K (kcal/mol): -1628.6820392481