Molecule SMILES: [NH3+]CC1=CN=C([O-])O1
Rotational constants A, B, C (GHz): 2.92502, 1.41964, 0.96059
Dipole moment mu (Debye): 4.1285
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1157.7387
Zero-point vibrational energy (Hartree): 0.104063
Internal energy at 0 K (Hartree): -415.891316
Internal energy at 298.15 K (Hartree): -415.881986
Enthalpy at 298.15 K (Hartree): -415.881042
Free energy at 298.15 K (Hartree): -415.92665
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1384.1028763901
Atomization energy at 298.15 K (kcal/mol): -1390.6904658721
Atomization enthalpy at 298.15 K (kcal/mol): -1398.395021374
Atomization free energy at 298.15 K (kcal/mol): -1292.017185658