Molecule SMILES: C1C2OC1C1CCC2O1
Rotational constants A, B, C (GHz): 2.89699, 1.89759, 1.87843
Dipole moment mu (Debye): 2.6646
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 863.3475
Zero-point vibrational energy (Hartree): 0.164121
Internal energy at 0 K (Hartree): -422.995801
Internal energy at 298.15 K (Hartree): -422.989854
Enthalpy at 298.15 K (Hartree): -422.988909
Free energy at 298.15 K (Hartree): -423.025704
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1842.685826081
Atomization energy at 298.15 K (kcal/mol): -1855.8409247571
Atomization enthalpy at 298.15 K (kcal/mol): -1866.509205266
Atomization free energy at 298.15 K (kcal/mol): -1711.9393058591