Molecule SMILES: C1C2OC3CCC2C1O3
Rotational constants A, B, C (GHz): 2.77196, 1.99387, 1.85613
Dipole moment mu (Debye): 1.8444
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 867.0872
Zero-point vibrational energy (Hartree): 0.163681
Internal energy at 0 K (Hartree): -423.027357
Internal energy at 298.15 K (Hartree): -423.021072
Enthalpy at 298.15 K (Hartree): -423.020128
Free energy at 298.15 K (Hartree): -423.05765
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1862.4875000851
Atomization energy at 298.15 K (kcal/mol): -1875.430500719
Atomization enthalpy at 298.15 K (kcal/mol): -1886.099408737
Atomization free energy at 298.15 K (kcal/mol): -1731.9857083731