Molecule SMILES: NC1C2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.73094, 2.22704, 1.70281
Dipole moment mu (Debye): 3.2076
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 803.6887
Zero-point vibrational energy (Hartree): 0.107678
Internal energy at 0 K (Hartree): -415.83357
Internal energy at 298.15 K (Hartree): -415.826169
Enthalpy at 298.15 K (Hartree): -415.825225
Free energy at 298.15 K (Hartree): -415.864962
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1347.866741676
Atomization energy at 298.15 K (kcal/mol): -1355.664796019
Atomization enthalpy at 298.15 K (kcal/mol): -1363.369351521
Atomization free energy at 298.15 K (kcal/mol): -1253.307410466