Molecule SMILES: c1c(nc(n1C=O)N)N
Rotational constants A, B, C (GHz): 2.68128, 1.40678, 0.92545
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1182.4368
Zero-point vibrational energy (Hartree): 0.114425
Internal energy at 0 K (Hartree): -450.182582
Internal energy at 298.15 K (Hartree): -450.174297
Enthalpy at 298.15 K (Hartree): -450.173353
Free energy at 298.15 K (Hartree): -450.215221
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1502.151751997
Atomization energy at 298.15 K (kcal/mol): -1510.283641128
Atomization enthalpy at 298.15 K (kcal/mol): -1518.580565126
Atomization free energy at 298.15 K (kcal/mol): -1398.887615939