Molecule SMILES: c1coc(n1)C2COC2
Rotational constants A, B, C (GHz): 5.03983, 1.01623, 0.96395
Dipole moment mu (Debye): 2.7453
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1217.8746
Zero-point vibrational energy (Hartree): 0.12625
Internal energy at 0 K (Hartree): -437.890426
Internal energy at 298.15 K (Hartree): -437.883019
Enthalpy at 298.15 K (Hartree): -437.882075
Free energy at 298.15 K (Hartree): -437.92425
Heat capacity at 298.15 K (cal/mol K): 26.608
Atomization energy at 0 K (kcal/mol): -1628.300513776
Atomization energy at 298.15 K (kcal/mol): -1637.8731635711
Atomization enthalpy at 298.15 K (kcal/mol): -1646.763083574
Atomization free energy at 298.15 K (kcal/mol): -1519.762792082