Molecule SMILES: COC1CC(C)=CC1=O
Rotational constants A, B, C (GHz): 3.20085, 1.14842, 0.88289
Dipole moment mu (Debye): 3.4533
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1337.1892
Zero-point vibrational energy (Hartree): 0.157915
Internal energy at 0 K (Hartree): -423.059184
Internal energy at 298.15 K (Hartree): -423.049857
Enthalpy at 298.15 K (Hartree): -423.048913
Free energy at 298.15 K (Hartree): -423.093877
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1882.4592290281
Atomization energy at 298.15 K (kcal/mol): -1893.4933472841
Atomization enthalpy at 298.15 K (kcal/mol): -1904.162255302
Atomization free energy at 298.15 K (kcal/mol): -1754.7184769161