Molecule SMILES: C1CC2OCC3OC23C1
Rotational constants A, B, C (GHz): 2.87026, 1.7672, 1.28911
Dipole moment mu (Debye): 2.3666
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1007.4158
Zero-point vibrational energy (Hartree): 0.16161
Internal energy at 0 K (Hartree): -423.024632
Internal energy at 298.15 K (Hartree): -423.017402
Enthalpy at 298.15 K (Hartree): -423.016458
Free energy at 298.15 K (Hartree): -423.056382
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1860.7775380601
Atomization energy at 298.15 K (kcal/mol): -1873.127542689
Atomization enthalpy at 298.15 K (kcal/mol): -1883.796450707
Atomization free energy at 298.15 K (kcal/mol): -1731.190026961