Molecule SMILES: NC1=CC=C([O-])C(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.21645, 1.37174, 0.96715
Dipole moment mu (Debye): 5.9511
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 1157.1931
Zero-point vibrational energy (Hartree): 0.126429
Internal energy at 0 K (Hartree): -434.111874
Internal energy at 298.15 K (Hartree): -434.103666
Enthalpy at 298.15 K (Hartree): -434.102722
Free energy at 298.15 K (Hartree): -434.14437
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1606.386016969
Atomization energy at 298.15 K (kcal/mol): -1615.455404546
Atomization enthalpy at 298.15 K (kcal/mol): -1624.3453245491
Atomization free energy at 298.15 K (kcal/mol): -1496.654773157