Molecule SMILES: CC1OCCOC11CC1
Rotational constants A, B, C (GHz): 2.26941, 1.81255, 1.17663
Dipole moment mu (Debye): 0.0985
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1109.9462
Zero-point vibrational energy (Hartree): 0.183039
Internal energy at 0 K (Hartree): -424.213367
Internal energy at 298.15 K (Hartree): -424.205015
Enthalpy at 298.15 K (Hartree): -424.20407
Free energy at 298.15 K (Hartree): -424.245827
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1978.8678292611
Atomization energy at 298.15 K (kcal/mol): -1992.29087428
Atomization enthalpy at 298.15 K (kcal/mol): -2004.145146799
Atomization free energy at 298.15 K (kcal/mol): -1836.35488778