Molecule SMILES: CC(O)C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.2656, 1.17701, 1.11437
Dipole moment mu (Debye): 1.355
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1216.5503
Zero-point vibrational energy (Hartree): 0.183199
Internal energy at 0 K (Hartree): -387.057775
Internal energy at 298.15 K (Hartree): -387.049284
Enthalpy at 298.15 K (Hartree): -387.048339
Free energy at 298.15 K (Hartree): -387.090994
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -2017.908301696
Atomization energy at 298.15 K (kcal/mol): -2031.244750473
Atomization enthalpy at 298.15 K (kcal/mol): -2043.099022992
Atomization free energy at 298.15 K (kcal/mol): -1876.127663218