Molecule SMILES: CC(C)C1(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.34572, 1.18343, 1.09103
Dipole moment mu (Debye): 1.6823
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1348.604
Zero-point vibrational energy (Hartree): 0.224769
Internal energy at 0 K (Hartree): -389.496548
Internal energy at 298.15 K (Hartree): -389.484998
Enthalpy at 298.15 K (Hartree): -389.484054
Free energy at 298.15 K (Hartree): -389.532586
Heat capacity at 298.15 K (cal/mol K): 42.922
Atomization energy at 0 K (kcal/mol): -2292.5570683251
Atomization energy at 298.15 K (kcal/mol): -2307.5281780471
Atomization enthalpy at 298.15 K (kcal/mol): -2321.755062095
Atomization free energy at 298.15 K (kcal/mol): -2125.803454174