Molecule SMILES: C1OCC2COCC1N2
Rotational constants A, B, C (GHz): 2.31394, 1.965, 1.66111
Dipole moment mu (Debye): 2.0136
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 938.9934
Zero-point vibrational energy (Hartree): 0.175601
Internal energy at 0 K (Hartree): -440.27574
Internal energy at 298.15 K (Hartree): -440.268754
Enthalpy at 298.15 K (Hartree): -440.26781
Free energy at 298.15 K (Hartree): -440.306746
Heat capacity at 298.15 K (cal/mol K): 28.876
Atomization energy at 0 K (kcal/mol): -1869.4032767741
Atomization energy at 298.15 K (kcal/mol): -1882.794318834
Atomization enthalpy at 298.15 K (kcal/mol): -1894.056222857
Atomization free energy at 298.15 K (kcal/mol): -1732.355311174