Molecule SMILES: c1c([nH]c(=O)c(n1)N)N
Rotational constants A, B, C (GHz): 3.24157, 1.41914, 0.99
Dipole moment mu (Debye): 3.2985
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1120.8247
Zero-point vibrational energy (Hartree): 0.115384
Internal energy at 0 K (Hartree): -450.196057
Internal energy at 298.15 K (Hartree): -450.188108
Enthalpy at 298.15 K (Hartree): -450.187164
Free energy at 298.15 K (Hartree): -450.228097
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1510.607435772
Atomization energy at 298.15 K (kcal/mol): -1518.950167927
Atomization enthalpy at 298.15 K (kcal/mol): -1527.247091925
Atomization free energy at 298.15 K (kcal/mol): -1406.967421823