Molecule SMILES: CC12CC3C1CCC23O
Rotational constants A, B, C (GHz): 2.08443, 1.925, 1.68082
Dipole moment mu (Debye): 1.2369
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 989.0594
Zero-point vibrational energy (Hartree): 0.18346
Internal energy at 0 K (Hartree): -387.067587
Internal energy at 298.15 K (Hartree): -387.059497
Enthalpy at 298.15 K (Hartree): -387.058553
Free energy at 298.15 K (Hartree): -387.099437
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -2024.0654200041
Atomization energy at 298.15 K (kcal/mol): -2037.6534998901
Atomization enthalpy at 298.15 K (kcal/mol): -2049.508399918
Atomization free energy at 298.15 K (kcal/mol): -1881.4257217051