Molecule SMILES: COC1C2OCOC12C
Rotational constants A, B, C (GHz): 2.49711, 1.55878, 1.24949
Dipole moment mu (Debye): 1.6101
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1093.4632
Zero-point vibrational energy (Hartree): 0.157741
Internal energy at 0 K (Hartree): -460.121813
Internal energy at 298.15 K (Hartree): -460.112822
Enthalpy at 298.15 K (Hartree): -460.111878
Free energy at 298.15 K (Hartree): -460.155524
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1785.0836374261
Atomization energy at 298.15 K (kcal/mol): -1796.327971197
Atomization enthalpy at 298.15 K (kcal/mol): -1806.996879215
Atomization free energy at 298.15 K (kcal/mol): -1656.4706478041