Molecule SMILES: C1CC2C3OC(C1)OC23
Rotational constants A, B, C (GHz): 2.46383, 2.1378, 1.6447
Dipole moment mu (Debye): 1.147
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 904.6805
Zero-point vibrational energy (Hartree): 0.162951
Internal energy at 0 K (Hartree): -423.021915
Internal energy at 298.15 K (Hartree): -423.015277
Enthalpy at 298.15 K (Hartree): -423.014333
Free energy at 298.15 K (Hartree): -423.052642
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1859.072596107
Atomization energy at 298.15 K (kcal/mol): -1871.7940860641
Atomization enthalpy at 298.15 K (kcal/mol): -1882.4629940821
Atomization free energy at 298.15 K (kcal/mol): -1728.843143301