Molecule SMILES: C1CC12C(=O)C3(O2)CC3
Rotational constants A, B, C (GHz): 3.21569, 1.3414, 1.1156
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1125.8337
Zero-point vibrational energy (Hartree): 0.134043
Internal energy at 0 K (Hartree): -421.793486
Internal energy at 298.15 K (Hartree): -421.785375
Enthalpy at 298.15 K (Hartree): -421.784431
Free energy at 298.15 K (Hartree): -421.826271
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1716.07396266
Atomization energy at 298.15 K (kcal/mol): -1726.0940263721
Atomization enthalpy at 298.15 K (kcal/mol): -1735.57694238
Atomization free energy at 298.15 K (kcal/mol): -1600.5068851481