Molecule SMILES: c1c(c([nH]n1)N)N(=O)=O
Rotational constants A, B, C (GHz): 2.88053, 1.62664, 1.04038
Dipole moment mu (Debye): 5.4935
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1031.9292
Zero-point vibrational energy (Hartree): 0.091104
Internal energy at 0 K (Hartree): -486.007816
Internal energy at 298.15 K (Hartree): -486.000453
Enthalpy at 298.15 K (Hartree): -485.999509
Free energy at 298.15 K (Hartree): -486.039728
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1256.151281254
Atomization energy at 298.15 K (kcal/mol): -1263.084000686
Atomization enthalpy at 298.15 K (kcal/mol): -1270.194932674
Atomization free energy at 298.15 K (kcal/mol): -1165.545884253