Molecule SMILES: C1OCC23NC12C1OC31
Rotational constants A, B, C (GHz): 3.22543, 1.73188, 1.71195
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 856.7818
Zero-point vibrational energy (Hartree): 0.126366
Internal energy at 0 K (Hartree): -437.789813
Internal energy at 298.15 K (Hartree): -437.783393
Enthalpy at 298.15 K (Hartree): -437.782449
Free energy at 298.15 K (Hartree): -437.820402
Heat capacity at 298.15 K (cal/mol K): 26.048
Atomization energy at 0 K (kcal/mol): -1565.164950759
Atomization energy at 298.15 K (kcal/mol): -1575.356951937
Atomization enthalpy at 298.15 K (kcal/mol): -1584.24687194
Atomization free energy at 298.15 K (kcal/mol): -1454.59723745