Molecule SMILES: O=C1[CH-]NC2=C1C[NH2+]C2
Rotational constants A, B, C (GHz): 3.03105, 1.54604, 1.0604
Dipole moment mu (Debye): 12.5526
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.1017
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.096
Electronic spatial extent r2 (Bohr^2): 1091.171
Zero-point vibrational energy (Hartree): 0.138452
Internal energy at 0 K (Hartree): -417.939084
Internal energy at 298.15 K (Hartree): -417.93125
Enthalpy at 298.15 K (Hartree): -417.930306
Free energy at 298.15 K (Hartree): -417.971624
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1646.562908203
Atomization energy at 298.15 K (kcal/mol): -1656.756164399
Atomization enthalpy at 298.15 K (kcal/mol): -1666.239080407
Atomization free energy at 298.15 K (kcal/mol): -1530.4819008201