Molecule SMILES: CCOC1CC2OCC12
Rotational constants A, B, C (GHz): 3.64894, 0.96798, 0.89554
Dipole moment mu (Debye): 2.1879
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1402.8747
Zero-point vibrational energy (Hartree): 0.182098
Internal energy at 0 K (Hartree): -424.183137
Internal energy at 298.15 K (Hartree): -424.174219
Enthalpy at 298.15 K (Hartree): -424.173275
Free energy at 298.15 K (Hartree): -424.217638
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1959.8982321911
Atomization energy at 298.15 K (kcal/mol): -1972.966107116
Atomization enthalpy at 298.15 K (kcal/mol): -1984.821007144
Atomization free energy at 298.15 K (kcal/mol): -1818.6660365791