Molecule SMILES: CCOC1CCOC1C
Rotational constants A, B, C (GHz): 2.67169, 1.07005, 0.85243
Dipole moment mu (Debye): 2.1842
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1464.5612
Zero-point vibrational energy (Hartree): 0.20498
Internal energy at 0 K (Hartree): -425.433082
Internal energy at 298.15 K (Hartree): -425.423008
Enthalpy at 298.15 K (Hartree): -425.422064
Free energy at 298.15 K (Hartree): -425.469477
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -2116.3983492821
Atomization energy at 298.15 K (kcal/mol): -2130.517929291
Atomization enthalpy at 298.15 K (kcal/mol): -2143.558821329
Atomization free energy at 298.15 K (kcal/mol): -1962.9836939441