Molecule SMILES: OCCCOCC1CN1
Rotational constants A, B, C (GHz): 7.29924, 0.46065, 0.44758
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 2427.6378
Zero-point vibrational energy (Hartree): 0.192751
Internal energy at 0 K (Hartree): -441.435225
Internal energy at 298.15 K (Hartree): -441.42451
Enthalpy at 298.15 K (Hartree): -441.423565
Free energy at 298.15 K (Hartree): -441.472971
Heat capacity at 298.15 K (cal/mol K): 36.835
Atomization energy at 0 K (kcal/mol): -1969.1389297251
Atomization energy at 298.15 K (kcal/mol): -1981.967096212
Atomization enthalpy at 298.15 K (kcal/mol): -1994.414364736
Atomization free energy at 298.15 K (kcal/mol): -1822.949413013