Molecule SMILES: CC(C)C12CC3OC1C23
Rotational constants A, B, C (GHz): 3.33861, 1.23898, 1.15345
Dipole moment mu (Debye): 1.8503
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1177.1865
Zero-point vibrational energy (Hartree): 0.181813
Internal energy at 0 K (Hartree): -387.027774
Internal energy at 298.15 K (Hartree): -387.019273
Enthalpy at 298.15 K (Hartree): -387.018329
Free energy at 298.15 K (Hartree): -387.060829
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1999.0824041871
Atomization energy at 298.15 K (kcal/mol): -2012.4125778741
Atomization enthalpy at 298.15 K (kcal/mol): -2024.267477902
Atomization free energy at 298.15 K (kcal/mol): -1857.1988542331