Molecule SMILES: c1c(n(nn1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.80223, 1.72911, 1.07066
Dipole moment mu (Debye): 2.1046
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1027.6408
Zero-point vibrational energy (Hartree): 0.102678
Internal energy at 0 K (Hartree): -466.22667
Internal energy at 298.15 K (Hartree): -466.21876
Enthalpy at 298.15 K (Hartree): -466.217816
Free energy at 298.15 K (Hartree): -466.259098
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1381.213197445
Atomization energy at 298.15 K (kcal/mol): -1388.691222198
Atomization enthalpy at 298.15 K (kcal/mol): -1396.395150191
Atomization free energy at 298.15 K (kcal/mol): -1284.194030955