Molecule SMILES: CC1CC2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.37419, 1.51203, 1.09411
Dipole moment mu (Debye): 2.7683
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1169.6173
Zero-point vibrational energy (Hartree): 0.182265
Internal energy at 0 K (Hartree): -387.071354
Internal energy at 298.15 K (Hartree): -387.062608
Enthalpy at 298.15 K (Hartree): -387.061664
Free energy at 298.15 K (Hartree): -387.105792
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -2026.429246407
Atomization energy at 298.15 K (kcal/mol): -2039.6056803891
Atomization enthalpy at 298.15 K (kcal/mol): -2051.460580417
Atomization free energy at 298.15 K (kcal/mol): -1885.4135414001