Molecule SMILES: C1C2C3OCOC2C13
Rotational constants A, B, C (GHz): 4.39802, 2.32586, 1.91677
Dipole moment mu (Debye): 1.5018
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.1025
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 722.6149
Zero-point vibrational energy (Hartree): 0.133694
Internal energy at 0 K (Hartree): -383.687635
Internal energy at 298.15 K (Hartree): -383.682124
Enthalpy at 298.15 K (Hartree): -383.68118
Free energy at 298.15 K (Hartree): -383.716944
Heat capacity at 298.15 K (cal/mol K): 23.021
Atomization energy at 0 K (kcal/mol): -1553.4995584491
Atomization energy at 298.15 K (kcal/mol): -1564.261965308
Atomization enthalpy at 298.15 K (kcal/mol): -1573.15251282
Atomization free energy at 298.15 K (kcal/mol): -1444.878378058