Molecule SMILES: CCC1OCCC2OC12
Rotational constants A, B, C (GHz): 2.98948, 1.30359, 1.00924
Dipole moment mu (Debye): 2.1974
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1243.0064
Zero-point vibrational energy (Hartree): 0.18333
Internal energy at 0 K (Hartree): -424.220216
Internal energy at 298.15 K (Hartree): -424.211664
Enthalpy at 298.15 K (Hartree): -424.210719
Free energy at 298.15 K (Hartree): -424.253478
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1983.1656384021
Atomization energy at 298.15 K (kcal/mol): -1996.463181621
Atomization enthalpy at 298.15 K (kcal/mol): -2008.31745414
Atomization free energy at 298.15 K (kcal/mol): -1841.155959139