Molecule SMILES: C(=O)n1c(c(nn1)N)N
Rotational constants A, B, C (GHz): 3.47845, 1.30274, 0.95435
Dipole moment mu (Debye): 5.7495
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1139.852
Zero-point vibrational energy (Hartree): 0.101718
Internal energy at 0 K (Hartree): -466.184162
Internal energy at 298.15 K (Hartree): -466.175796
Enthalpy at 298.15 K (Hartree): -466.174852
Free energy at 298.15 K (Hartree): -466.217217
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1354.539044873
Atomization energy at 298.15 K (kcal/mol): -1361.730925522
Atomization enthalpy at 298.15 K (kcal/mol): -1369.434853515
Atomization free energy at 298.15 K (kcal/mol): -1257.913326526