Molecule SMILES: [NH3+]CC1=NON=C1[O-]
Rotational constants A, B, C (GHz): 3.76494, 1.94105, 1.32586
Dipole moment mu (Debye): 6.3259
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 856.2396
Zero-point vibrational energy (Hartree): 0.097227
Internal energy at 0 K (Hartree): -431.873265
Internal energy at 298.15 K (Hartree): -431.866582
Enthalpy at 298.15 K (Hartree): -431.865638
Free energy at 298.15 K (Hartree): -431.904254
Heat capacity at 298.15 K (cal/mol K): 24.818
Atomization energy at 0 K (kcal/mol): -1224.171540087
Atomization energy at 298.15 K (kcal/mol): -1231.530965639
Atomization enthalpy at 298.15 K (kcal/mol): -1238.642525136
Atomization free energy at 298.15 K (kcal/mol): -1135.736696717