Molecule SMILES: [NH3+]CCC1=COC([O-])=N1
Rotational constants A, B, C (GHz): 3.29282, 1.09888, 0.85677
Dipole moment mu (Debye): 6.9972
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1311.2369
Zero-point vibrational energy (Hartree): 0.137948
Internal energy at 0 K (Hartree): -455.197332
Internal energy at 298.15 K (Hartree): -455.189048
Enthalpy at 298.15 K (Hartree): -455.188104
Free energy at 298.15 K (Hartree): -455.230587
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1671.9399996721
Atomization energy at 298.15 K (kcal/mol): -1681.8502493091
Atomization enthalpy at 298.15 K (kcal/mol): -1691.3331653171
Atomization free energy at 298.15 K (kcal/mol): -1556.0516375521