Molecule SMILES: O=CC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.40411, 1.53337, 1.31873
Dipole moment mu (Debye): 3.8499
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 982.922
Zero-point vibrational energy (Hartree): 0.134682
Internal energy at 0 K (Hartree): -421.703002
Internal energy at 298.15 K (Hartree): -421.695751
Enthalpy at 298.15 K (Hartree): -421.694807
Free energy at 298.15 K (Hartree): -421.734842
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1659.2944383041
Atomization energy at 298.15 K (kcal/mol): -1669.854159756
Atomization enthalpy at 298.15 K (kcal/mol): -1679.337075764
Atomization free energy at 298.15 K (kcal/mol): -1543.134364787