Molecule SMILES: CC([NH3+])C1=COC([O-])=N1
Rotational constants A, B, C (GHz): 3.55173, 1.03743, 0.94389
Dipole moment mu (Debye): 6.0914
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1277.7181
Zero-point vibrational energy (Hartree): 0.136919
Internal energy at 0 K (Hartree): -455.196624
Internal energy at 298.15 K (Hartree): -455.187997
Enthalpy at 298.15 K (Hartree): -455.187053
Free energy at 298.15 K (Hartree): -455.230156
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1671.4957233001
Atomization energy at 298.15 K (kcal/mol): -1681.1907373501
Atomization enthalpy at 298.15 K (kcal/mol): -1690.6736533581
Atomization free energy at 298.15 K (kcal/mol): -1555.7811811731