Molecule SMILES: CC(O)C1=CC(C)=CO1
Rotational constants A, B, C (GHz): 4.13817, 0.91811, 0.89009
Dipole moment mu (Debye): 1.6935
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1410.1441
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -423.063057
Internal energy at 298.15 K (Hartree): -423.053603
Enthalpy at 298.15 K (Hartree): -423.052659
Free energy at 298.15 K (Hartree): -423.097722
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1884.8895713851
Atomization energy at 298.15 K (kcal/mol): -1895.8439959981
Atomization enthalpy at 298.15 K (kcal/mol): -1906.512904016
Atomization free energy at 298.15 K (kcal/mol): -1757.1312490211