Molecule SMILES: CC(C)C1(COC1)OC
Rotational constants A, B, C (GHz): 2.04176, 1.369, 1.17769
Dipole moment mu (Debye): 0.9686
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1245.8056
Zero-point vibrational energy (Hartree): 0.203097
Internal energy at 0 K (Hartree): -425.397619
Internal energy at 298.15 K (Hartree): -425.386963
Enthalpy at 298.15 K (Hartree): -425.386019
Free energy at 298.15 K (Hartree): -425.43466
Heat capacity at 298.15 K (cal/mol K): 38.255
Atomization energy at 0 K (kcal/mol): -2094.1449976151
Atomization energy at 298.15 K (kcal/mol): -2107.899367386
Atomization enthalpy at 298.15 K (kcal/mol): -2120.940259424
Atomization free energy at 298.15 K (kcal/mol): -1941.1357130911