Molecule SMILES: C1C2OCC3COC1C23
Rotational constants A, B, C (GHz): 2.67635, 2.08991, 1.51301
Dipole moment mu (Debye): 1.5773
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 912.5011
Zero-point vibrational energy (Hartree): 0.163177
Internal energy at 0 K (Hartree): -423.025562
Internal energy at 298.15 K (Hartree): -423.019058
Enthalpy at 298.15 K (Hartree): -423.018114
Free energy at 298.15 K (Hartree): -423.056348
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1861.3611214301
Atomization energy at 298.15 K (kcal/mol): -1874.166697593
Atomization enthalpy at 298.15 K (kcal/mol): -1884.8356056111
Atomization free energy at 298.15 K (kcal/mol): -1731.168691655