Molecule SMILES: C1C23COCC12COC3
Rotational constants A, B, C (GHz): 3.24289, 1.61508, 1.39211
Dipole moment mu (Debye): 0.1508
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 974.5916
Zero-point vibrational energy (Hartree): 0.162459
Internal energy at 0 K (Hartree): -423.015761
Internal energy at 298.15 K (Hartree): -423.008808
Enthalpy at 298.15 K (Hartree): -423.007863
Free energy at 298.15 K (Hartree): -423.046769
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1855.2109057211
Atomization energy at 298.15 K (kcal/mol): -1867.734730343
Atomization enthalpy at 298.15 K (kcal/mol): -1878.403010852
Atomization free energy at 298.15 K (kcal/mol): -1725.157782944