Molecule SMILES: NC(=O)C12NC3C1NC23
Rotational constants A, B, C (GHz): 3.10966, 1.65749, 1.23922
Dipole moment mu (Debye): 4.389
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 981.1334
Zero-point vibrational energy (Hartree): 0.125919
Internal energy at 0 K (Hartree): -433.977387
Internal energy at 298.15 K (Hartree): -433.970038
Enthalpy at 298.15 K (Hartree): -433.969094
Free energy at 298.15 K (Hartree): -434.009428
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1521.994214086
Atomization energy at 298.15 K (kcal/mol): -1531.602631894
Atomization enthalpy at 298.15 K (kcal/mol): -1540.492551897
Atomization free energy at 298.15 K (kcal/mol): -1411.977453679