Molecule SMILES: COCC1COC11CC1
Rotational constants A, B, C (GHz): 3.38708, 0.92839, 0.808
Dipole moment mu (Debye): 1.944
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1491.5716
Zero-point vibrational energy (Hartree): 0.180791
Internal energy at 0 K (Hartree): -424.175761
Internal energy at 298.15 K (Hartree): -424.166177
Enthalpy at 298.15 K (Hartree): -424.165232
Free energy at 298.15 K (Hartree): -424.211215
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1955.2697258071
Atomization energy at 298.15 K (kcal/mol): -1967.919679738
Atomization enthalpy at 298.15 K (kcal/mol): -1979.773952257
Atomization free energy at 298.15 K (kcal/mol): -1814.635546272