Molecule SMILES: OCCCC1OCC1O
Rotational constants A, B, C (GHz): 3.74278, 0.68968, 0.62097
Dipole moment mu (Debye): 2.9967
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1803.0952
Zero-point vibrational energy (Hartree): 0.180661
Internal energy at 0 K (Hartree): -461.330296
Internal energy at 298.15 K (Hartree): -461.319888
Enthalpy at 298.15 K (Hartree): -461.318944
Free energy at 298.15 K (Hartree): -461.367076
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -1915.5659763591
Atomization energy at 298.15 K (kcal/mol): -1927.698235365
Atomization enthalpy at 298.15 K (kcal/mol): -1939.553135393
Atomization free energy at 298.15 K (kcal/mol): -1775.5078500861