Molecule SMILES: C1COCOC12COC2
Rotational constants A, B, C (GHz): 3.48344, 1.27884, 1.15542
Dipole moment mu (Debye): 1.3904
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1105.8006
Zero-point vibrational energy (Hartree): 0.160828
Internal energy at 0 K (Hartree): -460.139231
Internal energy at 298.15 K (Hartree): -460.131548
Enthalpy at 298.15 K (Hartree): -460.130604
Free energy at 298.15 K (Hartree): -460.171695
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1796.0135891881
Atomization energy at 298.15 K (kcal/mol): -1808.078704731
Atomization enthalpy at 298.15 K (kcal/mol): -1818.747612749
Atomization free energy at 298.15 K (kcal/mol): -1666.6180958431