Molecule SMILES: C1OC2C3NC22C1OC32
Rotational constants A, B, C (GHz): 3.00893, 1.70467, 1.14152
Dipole moment mu (Debye): 2.4642
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1011.522
Zero-point vibrational energy (Hartree): 0.126291
Internal energy at 0 K (Hartree): -437.835653
Internal energy at 298.15 K (Hartree): -437.82839
Enthalpy at 298.15 K (Hartree): -437.827446
Free energy at 298.15 K (Hartree): -437.867197
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1593.929963319
Atomization energy at 298.15 K (kcal/mol): -1603.5929744101
Atomization enthalpy at 298.15 K (kcal/mol): -1612.482894413
Atomization free energy at 298.15 K (kcal/mol): -1483.961521105