Molecule SMILES: CC1CC2(O)CC(=O)C12
Rotational constants A, B, C (GHz): 2.16, 1.74354, 1.15367
Dipole moment mu (Debye): 3.1752
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1103.2748
Zero-point vibrational energy (Hartree): 0.157197
Internal energy at 0 K (Hartree): -423.020672
Internal energy at 298.15 K (Hartree): -423.011842
Enthalpy at 298.15 K (Hartree): -423.010898
Free energy at 298.15 K (Hartree): -423.05423
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1858.2926024201
Atomization energy at 298.15 K (kcal/mol): -1869.638592649
Atomization enthalpy at 298.15 K (kcal/mol): -1880.307500667
Atomization free energy at 298.15 K (kcal/mol): -1729.839627593