Molecule SMILES: CCCOCC1OC1C
Rotational constants A, B, C (GHz): 5.62076, 0.53295, 0.51165
Dipole moment mu (Debye): 2.3656
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 2251.1844
Zero-point vibrational energy (Hartree): 0.202725
Internal energy at 0 K (Hartree): -425.403819
Internal energy at 298.15 K (Hartree): -425.3928
Enthalpy at 298.15 K (Hartree): -425.391856
Free energy at 298.15 K (Hartree): -425.441588
Heat capacity at 298.15 K (cal/mol K): 38.273
Atomization energy at 0 K (kcal/mol): -2098.0355534151
Atomization energy at 298.15 K (kcal/mol): -2111.5621374191
Atomization enthalpy at 298.15 K (kcal/mol): -2124.603029457
Atomization free energy at 298.15 K (kcal/mol): -1945.4830954431