Molecule SMILES: C1C2C3OC4C1C4OC23
Rotational constants A, B, C (GHz): 2.47628, 2.17831, 2.17482
Dipole moment mu (Debye): 1.1791
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 803.3376
Zero-point vibrational energy (Hartree): 0.139927
Internal energy at 0 K (Hartree): -421.785824
Internal energy at 298.15 K (Hartree): -421.779936
Enthalpy at 298.15 K (Hartree): -421.778992
Free energy at 298.15 K (Hartree): -421.815727
Heat capacity at 298.15 K (cal/mol K): 25.329
Atomization energy at 0 K (kcal/mol): -1711.2659887021
Atomization energy at 298.15 K (kcal/mol): -1722.6810049211
Atomization enthalpy at 298.15 K (kcal/mol): -1732.163920929
Atomization free energy at 298.15 K (kcal/mol): -1593.890430252