Molecule SMILES: NC(=O)C1(O)CNC1=N
Rotational constants A, B, C (GHz): 2.38933, 1.48192, 1.33082
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1034.1904
Zero-point vibrational energy (Hartree): 0.124053
Internal energy at 0 K (Hartree): -471.224174
Internal energy at 298.15 K (Hartree): -471.215153
Enthalpy at 298.15 K (Hartree): -471.214209
Free energy at 298.15 K (Hartree): -471.257999
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1540.1794249061
Atomization energy at 298.15 K (kcal/mol): -1548.738020157
Atomization enthalpy at 298.15 K (kcal/mol): -1557.62794016
Atomization free energy at 298.15 K (kcal/mol): -1431.026116883