Molecule SMILES: c1c([nH]c(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.25939, 1.10139, 0.87664
Dipole moment mu (Debye): 2.7995
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1244.0123
Zero-point vibrational energy (Hartree): 0.114885
Internal energy at 0 K (Hartree): -450.205512
Internal energy at 298.15 K (Hartree): -450.196958
Enthalpy at 298.15 K (Hartree): -450.196013
Free energy at 298.15 K (Hartree): -450.23885
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1516.540533367
Atomization energy at 298.15 K (kcal/mol): -1524.503622577
Atomization enthalpy at 298.15 K (kcal/mol): -1532.799919066
Atomization free energy at 298.15 K (kcal/mol): -1413.7150261