Molecule SMILES: CC1=C(C[NH3+])OC([O-])=N1
Rotational constants A, B, C (GHz): 3.52208, 0.78119, 0.65287
Dipole moment mu (Debye): 8.2243
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1689.3459
Zero-point vibrational energy (Hartree): 0.131119
Internal energy at 0 K (Hartree): -455.192725
Internal energy at 298.15 K (Hartree): -455.181287
Enthalpy at 298.15 K (Hartree): -455.180343
Free energy at 298.15 K (Hartree): -455.232402
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -1669.0490657091
Atomization energy at 298.15 K (kcal/mol): -1676.9801519601
Atomization enthalpy at 298.15 K (kcal/mol): -1686.463067968
Atomization free energy at 298.15 K (kcal/mol): -1557.190566387