Molecule SMILES: CC1=C(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.44851, 1.45107, 0.9366
Dipole moment mu (Debye): 14.4858
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 1219.9765
Zero-point vibrational energy (Hartree): 0.148859
Internal energy at 0 K (Hartree): -439.069339
Internal energy at 298.15 K (Hartree): -439.060508
Enthalpy at 298.15 K (Hartree): -439.059564
Free energy at 298.15 K (Hartree): -439.10341
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1740.2274115791
Atomization energy at 298.15 K (kcal/mol): -1750.6835940461
Atomization enthalpy at 298.15 K (kcal/mol): -1760.759506059
Atomization free energy at 298.15 K (kcal/mol): -1618.473722836