Molecule SMILES: C1CC2OCC12
Rotational constants A, B, C (GHz): 6.56573, 4.1169, 3.18137
Dipole moment mu (Debye): 1.7554
Isotropic polarizability alpha (Bohr^3): 52.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 472.7184
Zero-point vibrational energy (Hartree): 0.121217
Internal energy at 0 K (Hartree): -270.393737
Internal energy at 298.15 K (Hartree): -270.3886
Enthalpy at 298.15 K (Hartree): -270.387656
Free energy at 298.15 K (Hartree): -270.422285
Heat capacity at 298.15 K (cal/mol K): 19.228
Atomization energy at 0 K (kcal/mol): -1313.447873026
Atomization energy at 298.15 K (kcal/mol): -1322.667235254
Atomization enthalpy at 298.15 K (kcal/mol): -1330.373045774
Atomization free energy at 298.15 K (kcal/mol): -1222.859418768