Molecule SMILES: c1c(c(n[nH]1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.72685, 1.59677, 1.00859
Dipole moment mu (Debye): 3.6026
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1095.1754
Zero-point vibrational energy (Hartree): 0.115212
Internal energy at 0 K (Hartree): -450.184863
Internal energy at 298.15 K (Hartree): -450.176534
Enthalpy at 298.15 K (Hartree): -450.175589
Free energy at 298.15 K (Hartree): -450.21775
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1503.583100026
Atomization energy at 298.15 K (kcal/mol): -1511.687378761
Atomization enthalpy at 298.15 K (kcal/mol): -1519.98367525
Atomization free energy at 298.15 K (kcal/mol): -1400.4745862