Molecule SMILES: CC1C2OC3CC1OC23
Rotational constants A, B, C (GHz): 2.56597, 2.0182, 1.74211
Dipole moment mu (Debye): 0.5648
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 893.585
Zero-point vibrational energy (Hartree): 0.162487
Internal energy at 0 K (Hartree): -423.028247
Internal energy at 298.15 K (Hartree): -423.021617
Enthalpy at 298.15 K (Hartree): -423.020673
Free energy at 298.15 K (Hartree): -423.058915
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1863.0459830951
Atomization energy at 298.15 K (kcal/mol): -1875.772493124
Atomization enthalpy at 298.15 K (kcal/mol): -1886.441401142
Atomization free energy at 298.15 K (kcal/mol): -1732.779507258