Molecule SMILES: [NH3+]CC1=N[N-]C=CC1=O
Rotational constants A, B, C (GHz): 2.54703, 1.57335, 0.98459
Dipole moment mu (Debye): 4.2004
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1144.0107
Zero-point vibrational energy (Hartree): 0.127642
Internal energy at 0 K (Hartree): -434.084643
Internal energy at 298.15 K (Hartree): -434.076843
Enthalpy at 298.15 K (Hartree): -434.075899
Free energy at 298.15 K (Hartree): -434.117302
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1589.29831939
Atomization energy at 298.15 K (kcal/mol): -1598.623730639
Atomization enthalpy at 298.15 K (kcal/mol): -1607.513650642
Atomization free energy at 298.15 K (kcal/mol): -1479.6693595451