Molecule SMILES: OCCC1CCOCO1
Rotational constants A, B, C (GHz): 4.23512, 0.8021, 0.70879
Dipole moment mu (Debye): 1.207
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1591.3053
Zero-point vibrational energy (Hartree): 0.18347
Internal energy at 0 K (Hartree): -461.361567
Internal energy at 298.15 K (Hartree): -461.352462
Enthalpy at 298.15 K (Hartree): -461.351518
Free energy at 298.15 K (Hartree): -461.395959
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1935.1888102981
Atomization energy at 298.15 K (kcal/mol): -1948.1387135311
Atomization enthalpy at 298.15 K (kcal/mol): -1959.9936135591
Atomization free energy at 298.15 K (kcal/mol): -1793.632192533