Molecule SMILES: C1OC2C3OC4C3NC124
Rotational constants A, B, C (GHz): 3.0285, 2.15728, 1.7246
Dipole moment mu (Debye): 2.5974
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 812.7924
Zero-point vibrational energy (Hartree): 0.126675
Internal energy at 0 K (Hartree): -437.755996
Internal energy at 298.15 K (Hartree): -437.750164
Enthalpy at 298.15 K (Hartree): -437.74922
Free energy at 298.15 K (Hartree): -437.785906
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1543.9444789061
Atomization energy at 298.15 K (kcal/mol): -1554.505455376
Atomization enthalpy at 298.15 K (kcal/mol): -1563.395375379
Atomization free energy at 298.15 K (kcal/mol): -1432.950686986