Molecule SMILES: c1(c(=O)nc([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.3289, 1.46778, 1.01999
Dipole moment mu (Debye): 5.2228
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1077.2678
Zero-point vibrational energy (Hartree): 0.103491
Internal energy at 0 K (Hartree): -466.234756
Internal energy at 298.15 K (Hartree): -466.22681
Enthalpy at 298.15 K (Hartree): -466.225866
Free energy at 298.15 K (Hartree): -466.266878
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1386.287235219
Atomization energy at 298.15 K (kcal/mol): -1393.742669648
Atomization enthalpy at 298.15 K (kcal/mol): -1401.446597641
Atomization free energy at 298.15 K (kcal/mol): -1289.076050975