Molecule SMILES: CCOCC1CO1
Rotational constants A, B, C (GHz): 9.90457, 1.07794, 1.03206
Dipole moment mu (Debye): 2.38
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1152.4958
Zero-point vibrational energy (Hartree): 0.146546
Internal energy at 0 K (Hartree): -346.820834
Internal energy at 298.15 K (Hartree): -346.812737
Enthalpy at 298.15 K (Hartree): -346.811792
Free energy at 298.15 K (Hartree): -346.853967
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1540.588560774
Atomization energy at 298.15 K (kcal/mol): -1550.616154594
Atomization enthalpy at 298.15 K (kcal/mol): -1560.099698111
Atomization free energy at 298.15 K (kcal/mol): -1430.123131432