Molecule SMILES: c1coc2c1OCC2
Rotational constants A, B, C (GHz): 4.81756, 2.10548, 1.49545
Dipole moment mu (Debye): 0.8704
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 791.7899
Zero-point vibrational energy (Hartree): 0.109772
Internal energy at 0 K (Hartree): -382.54932
Internal energy at 298.15 K (Hartree): -382.543257
Enthalpy at 298.15 K (Hartree): -382.542313
Free energy at 298.15 K (Hartree): -382.579705
Heat capacity at 298.15 K (cal/mol K): 23.022
Atomization energy at 0 K (kcal/mol): -1467.0482710281
Atomization energy at 298.15 K (kcal/mol): -1475.687187431
Atomization enthalpy at 298.15 K (kcal/mol): -1483.391742933
Atomization free energy at 298.15 K (kcal/mol): -1372.473252093