Molecule SMILES: CC12CCC(=O)C1(C)O2
Rotational constants A, B, C (GHz): 2.43206, 1.72331, 1.19296
Dipole moment mu (Debye): 3.0167
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1083.7834
Zero-point vibrational energy (Hartree): 0.157493
Internal energy at 0 K (Hartree): -423.059266
Internal energy at 298.15 K (Hartree): -423.050301
Enthalpy at 298.15 K (Hartree): -423.049357
Free energy at 298.15 K (Hartree): -423.092615
Heat capacity at 298.15 K (cal/mol K): 33.741
Atomization energy at 0 K (kcal/mol): -1882.5106847661
Atomization energy at 298.15 K (kcal/mol): -1893.7719612801
Atomization enthalpy at 298.15 K (kcal/mol): -1904.440869298
Atomization free energy at 298.15 K (kcal/mol): -1753.9265605581