Molecule SMILES: c1nc(nnn1)C(=O)N
Rotational constants A, B, C (GHz): 4.15029, 1.32445, 1.00404
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1060.7718
Zero-point vibrational energy (Hartree): 0.078191
Internal energy at 0 K (Hartree): -464.985693
Internal energy at 298.15 K (Hartree): -464.978318
Enthalpy at 298.15 K (Hartree): -464.977374
Free energy at 298.15 K (Hartree): -465.01818
Heat capacity at 298.15 K (cal/mol K): 26.26
Atomization energy at 0 K (kcal/mol): -1230.340581066
Atomization energy at 298.15 K (kcal/mol): -1236.377217646
Atomization enthalpy at 298.15 K (kcal/mol): -1242.895153629
Atomization free energy at 298.15 K (kcal/mol): -1146.729399379