Molecule SMILES: CC(O)C12CC=CC1O2
Rotational constants A, B, C (GHz): 3.11184, 1.27712, 1.18769
Dipole moment mu (Debye): 1.55
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1132.8867
Zero-point vibrational energy (Hartree): 0.158131
Internal energy at 0 K (Hartree): -423.014955
Internal energy at 298.15 K (Hartree): -423.006296
Enthalpy at 298.15 K (Hartree): -423.005352
Free energy at 298.15 K (Hartree): -423.048198
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1854.7051334671
Atomization energy at 298.15 K (kcal/mol): -1866.1584277351
Atomization enthalpy at 298.15 K (kcal/mol): -1876.827335753
Atomization free energy at 298.15 K (kcal/mol): -1726.054493305