Molecule SMILES: [NH3+]CC1=COC([O-])=N1
Rotational constants A, B, C (GHz): 4.94864, 1.40532, 1.14095
Dipole moment mu (Debye): 6.092
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 994.6715
Zero-point vibrational energy (Hartree): 0.109116
Internal energy at 0 K (Hartree): -415.904759
Internal energy at 298.15 K (Hartree): -415.897533
Enthalpy at 298.15 K (Hartree): -415.896589
Free energy at 298.15 K (Hartree): -415.936502
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1392.5384798771
Atomization energy at 298.15 K (kcal/mol): -1400.4463482951
Atomization enthalpy at 298.15 K (kcal/mol): -1408.1509037971
Atomization free energy at 298.15 K (kcal/mol): -1298.1994043261