Molecule SMILES: CC1=CCOCOCC1
Rotational constants A, B, C (GHz): 2.36982, 1.50486, 1.07071
Dipole moment mu (Debye): 2.2659
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1194.8557
Zero-point vibrational energy (Hartree): 0.183605
Internal energy at 0 K (Hartree): -424.220934
Internal energy at 298.15 K (Hartree): -424.212277
Enthalpy at 298.15 K (Hartree): -424.211333
Free energy at 298.15 K (Hartree): -424.253959
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1983.6161898641
Atomization energy at 298.15 K (kcal/mol): -1996.847844638
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7027446661
Atomization free energy at 298.15 K (kcal/mol): -1841.457790968