Molecule SMILES: OC(C1C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.92362, 1.23848, 0.94629
Dipole moment mu (Debye): 14.0654
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1216.1211
Zero-point vibrational energy (Hartree): 0.14875
Internal energy at 0 K (Hartree): -476.176938
Internal energy at 298.15 K (Hartree): -476.168537
Enthalpy at 298.15 K (Hartree): -476.167593
Free energy at 298.15 K (Hartree): -476.210783
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1671.0708997071
Atomization energy at 298.15 K (kcal/mol): -1681.7962835351
Atomization enthalpy at 298.15 K (kcal/mol): -1691.872195548
Atomization free energy at 298.15 K (kcal/mol): -1548.919370258