Molecule SMILES: CC1=NC(C[NH3+])=C([O-])O1
Rotational constants A, B, C (GHz): 3.7915, 0.86363, 0.70912
Dipole moment mu (Debye): 1.0644
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1589.4134
Zero-point vibrational energy (Hartree): 0.131983
Internal energy at 0 K (Hartree): -455.197796
Internal energy at 298.15 K (Hartree): -455.187024
Enthalpy at 298.15 K (Hartree): -455.18608
Free energy at 298.15 K (Hartree): -455.234408
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -1672.231163848
Atomization energy at 298.15 K (kcal/mol): -1680.5801710931
Atomization enthalpy at 298.15 K (kcal/mol): -1690.063087101
Atomization free energy at 298.15 K (kcal/mol): -1558.449349441