Molecule SMILES: [NH3+]CCC1=C([O-])ON=N1
Rotational constants A, B, C (GHz): 3.18964, 1.31437, 0.9661
Dipole moment mu (Debye): 7.4497
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1163.4051
Zero-point vibrational energy (Hartree): 0.125362
Internal energy at 0 K (Hartree): -471.191078
Internal energy at 298.15 K (Hartree): -471.183295
Enthalpy at 298.15 K (Hartree): -471.18235
Free energy at 298.15 K (Hartree): -471.223671
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1519.4113870421
Atomization energy at 298.15 K (kcal/mol): -1528.7468384351
Atomization enthalpy at 298.15 K (kcal/mol): -1537.6361309291
Atomization free energy at 298.15 K (kcal/mol): -1409.4849879311