Molecule SMILES: Cc1cc(co1)COC
Rotational constants A, B, C (GHz): 6.51082, 0.7528, 0.68344
Dipole moment mu (Debye): 1.5545
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1665.892
Zero-point vibrational energy (Hartree): 0.158017
Internal energy at 0 K (Hartree): -423.04946
Internal energy at 298.15 K (Hartree): -423.039968
Enthalpy at 298.15 K (Hartree): -423.039024
Free energy at 298.15 K (Hartree): -423.084738
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1876.3573315121
Atomization energy at 298.15 K (kcal/mol): -1887.287910783
Atomization enthalpy at 298.15 K (kcal/mol): -1897.956818801
Atomization free energy at 298.15 K (kcal/mol): -1748.9836721651