Molecule SMILES: NC(=O)C12NC1C1OC21
Rotational constants A, B, C (GHz): 3.65344, 1.37308, 1.13448
Dipole moment mu (Debye): 3.744
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1036.634
Zero-point vibrational energy (Hartree): 0.1121
Internal energy at 0 K (Hartree): -453.869587
Internal energy at 298.15 K (Hartree): -453.861953
Enthalpy at 298.15 K (Hartree): -453.861009
Free energy at 298.15 K (Hartree): -453.901834
Heat capacity at 298.15 K (cal/mol K): 29.407
Atomization energy at 0 K (kcal/mol): -1466.619682381
Atomization energy at 298.15 K (kcal/mol): -1475.16070738
Atomization enthalpy at 298.15 K (kcal/mol): -1483.457631378
Atomization free energy at 298.15 K (kcal/mol): -1363.469752961