Molecule SMILES: NC1=CC(C[NH3+])=C([O-])O1
Rotational constants A, B, C (GHz): 3.78166, 0.83842, 0.6891
Dipole moment mu (Debye): 3.6947
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1609.7769
Zero-point vibrational energy (Hartree): 0.13254
Internal energy at 0 K (Hartree): -455.185056
Internal energy at 298.15 K (Hartree): -455.174211
Enthalpy at 298.15 K (Hartree): -455.173266
Free energy at 298.15 K (Hartree): -455.221717
Heat capacity at 298.15 K (cal/mol K): 37.933
Atomization energy at 0 K (kcal/mol): -1664.236699188
Atomization energy at 298.15 K (kcal/mol): -1672.5398982761
Atomization enthalpy at 298.15 K (kcal/mol): -1682.022186775
Atomization free energy at 298.15 K (kcal/mol): -1550.485632722