Molecule SMILES: CC(C)(C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.66062, 1.33323, 1.32699
Dipole moment mu (Debye): 1.6704
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1154.8831
Zero-point vibrational energy (Hartree): 0.203748
Internal energy at 0 K (Hartree): -388.237864
Internal energy at 298.15 K (Hartree): -388.228424
Enthalpy at 298.15 K (Hartree): -388.22748
Free energy at 298.15 K (Hartree): -388.271471
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -2130.5731500831
Atomization energy at 298.15 K (kcal/mol): -2145.0911983071
Atomization enthalpy at 298.15 K (kcal/mol): -2158.132090345
Atomization free energy at 298.15 K (kcal/mol): -1975.6650233251