Molecule SMILES: NC12C3NC1C(=O)NC23
Rotational constants A, B, C (GHz): 3.07678, 1.53212, 1.47855
Dipole moment mu (Debye): 3.0085
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 943.4476
Zero-point vibrational energy (Hartree): 0.127549
Internal energy at 0 K (Hartree): -434.045162
Internal energy at 298.15 K (Hartree): -434.038149
Enthalpy at 298.15 K (Hartree): -434.037205
Free energy at 298.15 K (Hartree): -434.076254
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1564.523636561
Atomization energy at 298.15 K (kcal/mol): -1574.342897393
Atomization enthalpy at 298.15 K (kcal/mol): -1583.232817396
Atomization free energy at 298.15 K (kcal/mol): -1453.911370113