Molecule SMILES: C(=O)c1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.37822, 1.22735, 0.90568
Dipole moment mu (Debye): 6.577
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1204.1082
Zero-point vibrational energy (Hartree): 0.11406
Internal energy at 0 K (Hartree): -450.140804
Internal energy at 298.15 K (Hartree): -450.132212
Enthalpy at 298.15 K (Hartree): -450.131267
Free energy at 298.15 K (Hartree): -450.173883
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1475.935680995
Atomization energy at 298.15 K (kcal/mol): -1483.874924863
Atomization enthalpy at 298.15 K (kcal/mol): -1492.171221352
Atomization free energy at 298.15 K (kcal/mol): -1372.947648897