Molecule SMILES: COC1CCOC1
Rotational constants A, B, C (GHz): 5.19802, 1.9806, 1.71109
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 785.7438
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -346.84548
Internal energy at 298.15 K (Hartree): -346.838181
Enthalpy at 298.15 K (Hartree): -346.837237
Free energy at 298.15 K (Hartree): -346.877461
Heat capacity at 298.15 K (cal/mol K): 25.756
Atomization energy at 0 K (kcal/mol): -1556.0541475881
Atomization energy at 298.15 K (kcal/mol): -1566.58249359
Atomization enthalpy at 298.15 K (kcal/mol): -1576.066664616
Atomization free energy at 298.15 K (kcal/mol): -1444.865827878