Molecule SMILES: OC12CC1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.71006, 1.58106, 1.39633
Dipole moment mu (Debye): 2.1594
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 936.0305
Zero-point vibrational energy (Hartree): 0.136701
Internal energy at 0 K (Hartree): -421.732337
Internal energy at 298.15 K (Hartree): -421.725743
Enthalpy at 298.15 K (Hartree): -421.724799
Free energy at 298.15 K (Hartree): -421.76286
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1677.702414819
Atomization energy at 298.15 K (kcal/mol): -1688.6744096841
Atomization enthalpy at 298.15 K (kcal/mol): -1698.157325692
Atomization free energy at 298.15 K (kcal/mol): -1560.715911949