Molecule SMILES: c1c(non1)C2COC2
Rotational constants A, B, C (GHz): 4.66835, 1.06474, 0.99165
Dipole moment mu (Debye): 2.5698
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1164.8365
Zero-point vibrational energy (Hartree): 0.113657
Internal energy at 0 K (Hartree): -453.87601
Internal energy at 298.15 K (Hartree): -453.868764
Enthalpy at 298.15 K (Hartree): -453.86782
Free energy at 298.15 K (Hartree): -453.909062
Heat capacity at 298.15 K (cal/mol K): 25.845
Atomization energy at 0 K (kcal/mol): -1470.6501726881
Atomization energy at 298.15 K (kcal/mol): -1479.434671179
Atomization enthalpy at 298.15 K (kcal/mol): -1487.731595177
Atomization free energy at 298.15 K (kcal/mol): -1368.005388013