Molecule SMILES: C1COCC12COC2
Rotational constants A, B, C (GHz): 4.52252, 1.53706, 1.43944
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 922.1207
Zero-point vibrational energy (Hartree): 0.155484
Internal energy at 0 K (Hartree): -384.917015
Internal energy at 298.15 K (Hartree): -384.909736
Enthalpy at 298.15 K (Hartree): -384.908792
Free energy at 298.15 K (Hartree): -384.949637
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1697.094952955
Atomization energy at 298.15 K (kcal/mol): -1708.52502939
Atomization enthalpy at 298.15 K (kcal/mol): -1718.601568912
Atomization free energy at 298.15 K (kcal/mol): -1577.181748109