Molecule SMILES: CC1[NH2+]C(C=C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.78019, 1.07439, 0.94063
Dipole moment mu (Debye): 5.5102
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1265.5824
Zero-point vibrational energy (Hartree): 0.148695
Internal energy at 0 K (Hartree): -439.129606
Internal energy at 298.15 K (Hartree): -439.121259
Enthalpy at 298.15 K (Hartree): -439.120315
Free energy at 298.15 K (Hartree): -439.163222
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1778.0454964821
Atomization energy at 298.15 K (kcal/mol): -1788.8053933051
Atomization enthalpy at 298.15 K (kcal/mol): -1798.8813053181
Atomization free energy at 298.15 K (kcal/mol): -1656.0062911441