Molecule SMILES: [O-]C(=O)CC1=CC[NH2+]C1
Rotational constants A, B, C (GHz): 3.91075, 0.91396, 0.90005
Dipole moment mu (Debye): 5.0224
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1347.7258
Zero-point vibrational energy (Hartree): 0.148498
Internal energy at 0 K (Hartree): -439.119944
Internal energy at 298.15 K (Hartree): -439.111359
Enthalpy at 298.15 K (Hartree): -439.110415
Free energy at 298.15 K (Hartree): -439.154368
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1771.982504524
Atomization energy at 298.15 K (kcal/mol): -1782.593054205
Atomization enthalpy at 298.15 K (kcal/mol): -1792.668966218
Atomization free energy at 298.15 K (kcal/mol): -1650.450326458