Molecule SMILES: c1c(con1)OCCO
Rotational constants A, B, C (GHz): 5.55183, 0.77355, 0.71097
Dipole moment mu (Debye): 2.5902
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1521.3731
Zero-point vibrational energy (Hartree): 0.124101
Internal energy at 0 K (Hartree): -474.989917
Internal energy at 298.15 K (Hartree): -474.981604
Enthalpy at 298.15 K (Hartree): -474.980659
Free energy at 298.15 K (Hartree): -475.024125
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1554.0561589321
Atomization energy at 298.15 K (kcal/mol): -1563.059658064
Atomization enthalpy at 298.15 K (kcal/mol): -1571.948950558
Atomization free energy at 298.15 K (kcal/mol): -1445.5033770221