Molecule SMILES: c1nc(n(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.88967, 1.72115, 1.07934
Dipole moment mu (Debye): 1.5723
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1020.375
Zero-point vibrational energy (Hartree): 0.10349
Internal energy at 0 K (Hartree): -466.263029
Internal energy at 298.15 K (Hartree): -466.255085
Enthalpy at 298.15 K (Hartree): -466.254141
Free energy at 298.15 K (Hartree): -466.295518
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1404.028797176
Atomization energy at 298.15 K (kcal/mol): -1411.485486623
Atomization enthalpy at 298.15 K (kcal/mol): -1419.189414616
Atomization free energy at 298.15 K (kcal/mol): -1307.047908735