Molecule SMILES: [NH3+]CC1=N[N-]C(=O)O1
Rotational constants A, B, C (GHz): 3.84591, 1.08834, 0.99753
Dipole moment mu (Debye): 6.6285
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1401
Electronic spatial extent r2 (Bohr^2): 1189.2835
Zero-point vibrational energy (Hartree): 0.088345
Internal energy at 0 K (Hartree): -431.873123
Internal energy at 298.15 K (Hartree): -431.865586
Enthalpy at 298.15 K (Hartree): -431.864642
Free energy at 298.15 K (Hartree): -431.905188
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1224.082433809
Atomization energy at 298.15 K (kcal/mol): -1230.9059666751
Atomization enthalpy at 298.15 K (kcal/mol): -1238.0175261721
Atomization free energy at 298.15 K (kcal/mol): -1136.3227901231