Molecule SMILES: CC(O)C1(O)CC=CC1
Rotational constants A, B, C (GHz): 2.95617, 1.26361, 1.10455
Dipole moment mu (Debye): 2.2421
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1190.975
Zero-point vibrational energy (Hartree): 0.181546
Internal energy at 0 K (Hartree): -424.241107
Internal energy at 298.15 K (Hartree): -424.231809
Enthalpy at 298.15 K (Hartree): -424.230865
Free energy at 298.15 K (Hartree): -424.274586
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -1996.2749289211
Atomization energy at 298.15 K (kcal/mol): -2009.104350426
Atomization enthalpy at 298.15 K (kcal/mol): -2020.959250454
Atomization free energy at 298.15 K (kcal/mol): -1854.4014191111