Molecule SMILES: [NH3+]CC1=C(O)[N-]C(=N)O1
Rotational constants A, B, C (GHz): 2.02642, 1.21721, 0.76348
Dipole moment mu (Debye): 2.2971
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1442.4014
Zero-point vibrational energy (Hartree): 0.12151
Internal energy at 0 K (Hartree): -471.229624
Internal energy at 298.15 K (Hartree): -471.219187
Enthalpy at 298.15 K (Hartree): -471.218243
Free energy at 298.15 K (Hartree): -471.266351
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1543.5993489561
Atomization energy at 298.15 K (kcal/mol): -1551.269391463
Atomization enthalpy at 298.15 K (kcal/mol): -1560.159311466
Atomization free energy at 298.15 K (kcal/mol): -1436.2670720511