Molecule SMILES: CCOC(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.67122, 1.0253, 0.84256
Dipole moment mu (Debye): 1.5485
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1483.2274
Zero-point vibrational energy (Hartree): 0.202544
Internal energy at 0 K (Hartree): -425.408408
Internal energy at 298.15 K (Hartree): -425.397603
Enthalpy at 298.15 K (Hartree): -425.396659
Free energy at 298.15 K (Hartree): -425.444617
Heat capacity at 298.15 K (cal/mol K): 39.798
Atomization energy at 0 K (kcal/mol): -2100.9151922161
Atomization energy at 298.15 K (kcal/mol): -2114.576063146
Atomization enthalpy at 298.15 K (kcal/mol): -2127.616955184
Atomization free energy at 298.15 K (kcal/mol): -1947.3838202041