Molecule SMILES: [NH3+]CC1=C([O-])ON=C1
Rotational constants A, B, C (GHz): 3.86289, 1.87674, 1.30046
Dipole moment mu (Debye): 6.0829
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 882.1996
Zero-point vibrational energy (Hartree): 0.109388
Internal energy at 0 K (Hartree): -415.851116
Internal energy at 298.15 K (Hartree): -415.844324
Enthalpy at 298.15 K (Hartree): -415.843379
Free energy at 298.15 K (Hartree): -415.882178
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1358.87701459
Atomization energy at 298.15 K (kcal/mol): -1367.057221914
Atomization enthalpy at 298.15 K (kcal/mol): -1374.7611499071
Atomization free energy at 298.15 K (kcal/mol): -1264.1106054101