Molecule SMILES: CC(C)C12CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.40223, 1.37792, 1.29507
Dipole moment mu (Debye): 2.845
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1148.1886
Zero-point vibrational energy (Hartree): 0.181932
Internal energy at 0 K (Hartree): -387.071057
Internal energy at 298.15 K (Hartree): -387.06204
Enthalpy at 298.15 K (Hartree): -387.061096
Free energy at 298.15 K (Hartree): -387.104861
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -2026.2428762341
Atomization energy at 298.15 K (kcal/mol): -2039.2492552771
Atomization enthalpy at 298.15 K (kcal/mol): -2051.104155305
Atomization free energy at 298.15 K (kcal/mol): -1884.8293305211