Molecule SMILES: NC1=C(C[NH3+])OC([O-])=C1
Rotational constants A, B, C (GHz): 3.628, 0.82805, 0.68895
Dipole moment mu (Debye): 9.1141
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1600.6566
Zero-point vibrational energy (Hartree): 0.132933
Internal energy at 0 K (Hartree): -455.196384
Internal energy at 298.15 K (Hartree): -455.18566
Enthalpy at 298.15 K (Hartree): -455.184715
Free energy at 298.15 K (Hartree): -455.233768
Heat capacity at 298.15 K (cal/mol K): 37.37
Atomization energy at 0 K (kcal/mol): -1671.3451211401
Atomization energy at 298.15 K (kcal/mol): -1679.724248817
Atomization enthalpy at 298.15 K (kcal/mol): -1689.206537316
Atomization free energy at 298.15 K (kcal/mol): -1558.047743681