Molecule SMILES: NC1=C([O-])C(C[NH3+])=CO1
Rotational constants A, B, C (GHz): 3.04503, 1.30449, 0.94776
Dipole moment mu (Debye): 3.4541
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1207.5394
Zero-point vibrational energy (Hartree): 0.137602
Internal energy at 0 K (Hartree): -455.157274
Internal energy at 298.15 K (Hartree): -455.148521
Enthalpy at 298.15 K (Hartree): -455.147577
Free energy at 298.15 K (Hartree): -455.190531
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1646.80324415
Atomization energy at 298.15 K (kcal/mol): -1656.419192066
Atomization enthalpy at 298.15 K (kcal/mol): -1665.902108074
Atomization free energy at 298.15 K (kcal/mol): -1530.916137048