Molecule SMILES: NC(=[NH2+])C1=CC(=O)[CH-]N1
Rotational constants A, B, C (GHz): 4.16804, 1.04621, 0.84121
Dipole moment mu (Debye): 10.7744
Isotropic polarizability alpha (Bohr^3): 93.67
HOMO energy (Hartree): -0.1408
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.083
Electronic spatial extent r2 (Bohr^2): 1294.9977
Zero-point vibrational energy (Hartree): 0.124985
Internal energy at 0 K (Hartree): -434.065807
Internal energy at 298.15 K (Hartree): -434.057134
Enthalpy at 298.15 K (Hartree): -434.05619
Free energy at 298.15 K (Hartree): -434.098987
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1577.478559866
Atomization energy at 298.15 K (kcal/mol): -1586.2561557581
Atomization enthalpy at 298.15 K (kcal/mol): -1595.146075761
Atomization free energy at 298.15 K (kcal/mol): -1468.1765322101