Molecule SMILES: CCOCCOC1CC1
Rotational constants A, B, C (GHz): 3.29313, 0.66001, 0.59455
Dipole moment mu (Debye): 1.0798
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1983.7221
Zero-point vibrational energy (Hartree): 0.203185
Internal energy at 0 K (Hartree): -425.393009
Internal energy at 298.15 K (Hartree): -425.382346
Enthalpy at 298.15 K (Hartree): -425.381402
Free energy at 298.15 K (Hartree): -425.430654
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -2091.2521811251
Atomization energy at 298.15 K (kcal/mol): -2105.002158333
Atomization enthalpy at 298.15 K (kcal/mol): -2118.043050371
Atomization free energy at 298.15 K (kcal/mol): -1938.6219120371