Molecule SMILES: [NH3+]CC1=C[N-]N=CC1=O
Rotational constants A, B, C (GHz): 3.17353, 1.41071, 1.00889
Dipole moment mu (Debye): 6.7384
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1123.4683
Zero-point vibrational energy (Hartree): 0.127451
Internal energy at 0 K (Hartree): -434.086631
Internal energy at 298.15 K (Hartree): -434.079207
Enthalpy at 298.15 K (Hartree): -434.078263
Free energy at 298.15 K (Hartree): -434.118567
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1590.545807282
Atomization energy at 298.15 K (kcal/mol): -1600.107161915
Atomization enthalpy at 298.15 K (kcal/mol): -1608.9970819181
Atomization free energy at 298.15 K (kcal/mol): -1480.4631584301