Molecule SMILES: CC(C)COC1COC1
Rotational constants A, B, C (GHz): 4.21491, 0.685, 0.66878
Dipole moment mu (Debye): 2.1823
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1804.1611
Zero-point vibrational energy (Hartree): 0.203781
Internal energy at 0 K (Hartree): -425.400965
Internal energy at 298.15 K (Hartree): -425.390552
Enthalpy at 298.15 K (Hartree): -425.389608
Free energy at 298.15 K (Hartree): -425.437734
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -2096.2446427291
Atomization energy at 298.15 K (kcal/mol): -2110.1514971871
Atomization enthalpy at 298.15 K (kcal/mol): -2123.1923892251
Atomization free energy at 298.15 K (kcal/mol): -1943.064675757