Molecule SMILES: CCOCC1=CCOC1
Rotational constants A, B, C (GHz): 5.17549, 0.68788, 0.61892
Dipole moment mu (Debye): 2.2644
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1827.8541
Zero-point vibrational energy (Hartree): 0.181144
Internal energy at 0 K (Hartree): -424.220385
Internal energy at 298.15 K (Hartree): -424.210519
Enthalpy at 298.15 K (Hartree): -424.209574
Free energy at 298.15 K (Hartree): -424.25665
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1983.2716874231
Atomization energy at 298.15 K (kcal/mol): -1995.744683816
Atomization enthalpy at 298.15 K (kcal/mol): -2007.598956335
Atomization free energy at 298.15 K (kcal/mol): -1843.146417687