Molecule SMILES: CCOC1CC(C)CO1
Rotational constants A, B, C (GHz): 3.57105, 0.8431, 0.80498
Dipole moment mu (Debye): 0.6877
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1593.5594
Zero-point vibrational energy (Hartree): 0.205555
Internal energy at 0 K (Hartree): -425.444447
Internal energy at 298.15 K (Hartree): -425.434535
Enthalpy at 298.15 K (Hartree): -425.433591
Free energy at 298.15 K (Hartree): -425.480301
Heat capacity at 298.15 K (cal/mol K): 36.204
Atomization energy at 0 K (kcal/mol): -2123.5299890671
Atomization energy at 298.15 K (kcal/mol): -2137.751225534
Atomization enthalpy at 298.15 K (kcal/mol): -2150.792117572
Atomization free energy at 298.15 K (kcal/mol): -1969.77585136