Molecule SMILES: NC(=O)C12NC1C1NC21
Rotational constants A, B, C (GHz): 3.60452, 1.3734, 1.13311
Dipole moment mu (Debye): 4.4219
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1056.0065
Zero-point vibrational energy (Hartree): 0.124821
Internal energy at 0 K (Hartree): -433.985446
Internal energy at 298.15 K (Hartree): -433.977739
Enthalpy at 298.15 K (Hartree): -433.976794
Free energy at 298.15 K (Hartree): -434.017678
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1527.051309117
Atomization energy at 298.15 K (kcal/mol): -1536.435078703
Atomization enthalpy at 298.15 K (kcal/mol): -1545.324371197
Atomization free energy at 298.15 K (kcal/mol): -1417.154402929