Molecule SMILES: [NH3+]CCC1=NOC([O-])=N1
Rotational constants A, B, C (GHz): 3.36076, 1.11718, 0.87045
Dipole moment mu (Debye): 7.7775
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1279.2796
Zero-point vibrational energy (Hartree): 0.126168
Internal energy at 0 K (Hartree): -471.22915
Internal energy at 298.15 K (Hartree): -471.221074
Enthalpy at 298.15 K (Hartree): -471.22013
Free energy at 298.15 K (Hartree): -471.262265
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1543.3019096901
Atomization energy at 298.15 K (kcal/mol): -1552.453500946
Atomization enthalpy at 298.15 K (kcal/mol): -1561.3434209491
Atomization free energy at 298.15 K (kcal/mol): -1433.7030702771