Molecule SMILES: OCC1OCCC1O
Rotational constants A, B, C (GHz): 3.32822, 1.67394, 1.28284
Dipole moment mu (Debye): 3.943
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 973.3455
Zero-point vibrational energy (Hartree): 0.154336
Internal energy at 0 K (Hartree): -422.071424
Internal energy at 298.15 K (Hartree): -422.063251
Enthalpy at 298.15 K (Hartree): -422.062307
Free energy at 298.15 K (Hartree): -422.104314
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1657.312137373
Atomization energy at 298.15 K (kcal/mol): -1668.180593253
Atomization enthalpy at 298.15 K (kcal/mol): -1678.257132775
Atomization free energy at 298.15 K (kcal/mol): -1537.311081267