Molecule SMILES: C1C2OCCCOC12
Rotational constants A, B, C (GHz): 3.19567, 2.29556, 1.51085
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 858.5077
Zero-point vibrational energy (Hartree): 0.155607
Internal energy at 0 K (Hartree): -384.914361
Internal energy at 298.15 K (Hartree): -384.907587
Enthalpy at 298.15 K (Hartree): -384.906643
Free energy at 298.15 K (Hartree): -384.94497
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1695.429544069
Atomization energy at 298.15 K (kcal/mol): -1707.176512549
Atomization enthalpy at 298.15 K (kcal/mol): -1717.253052071
Atomization free energy at 298.15 K (kcal/mol): -1574.253163606