Molecule SMILES: C1C2COC3OCC1C23
Rotational constants A, B, C (GHz): 2.35578, 2.34157, 1.52489
Dipole moment mu (Debye): 2.8264
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 911.8496
Zero-point vibrational energy (Hartree): 0.163475
Internal energy at 0 K (Hartree): -423.030711
Internal energy at 298.15 K (Hartree): -423.024051
Enthalpy at 298.15 K (Hartree): -423.023107
Free energy at 298.15 K (Hartree): -423.062206
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1864.5921652711
Atomization energy at 298.15 K (kcal/mol): -1877.29985003
Atomization enthalpy at 298.15 K (kcal/mol): -1887.968758048
Atomization free energy at 298.15 K (kcal/mol): -1734.844639377