Molecule SMILES: NC1=COC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 2.17766, 1.0337, 0.70415
Dipole moment mu (Debye): 2.4297
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1571.8642
Zero-point vibrational energy (Hartree): 0.131821
Internal energy at 0 K (Hartree): -455.153188
Internal energy at 298.15 K (Hartree): -455.141821
Enthalpy at 298.15 K (Hartree): -455.140877
Free energy at 298.15 K (Hartree): -455.192255
Heat capacity at 298.15 K (cal/mol K): 38.314
Atomization energy at 0 K (kcal/mol): -1644.2392423761
Atomization energy at 298.15 K (kcal/mol): -1652.214881766
Atomization enthalpy at 298.15 K (kcal/mol): -1661.697797774
Atomization free energy at 298.15 K (kcal/mol): -1531.997962564