Molecule SMILES: C[NH2+]CC1=CC(=O)O[CH-]1
Rotational constants A, B, C (GHz): 4.80985, 0.78399, 0.70606
Dipole moment mu (Debye): 4.4089
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1586.7459
Zero-point vibrational energy (Hartree): 0.147606
Internal energy at 0 K (Hartree): -439.117314
Internal energy at 298.15 K (Hartree): -439.108503
Enthalpy at 298.15 K (Hartree): -439.107559
Free energy at 298.15 K (Hartree): -439.151591
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1770.3321558541
Atomization energy at 298.15 K (kcal/mol): -1780.8008885011
Atomization enthalpy at 298.15 K (kcal/mol): -1790.876800514
Atomization free energy at 298.15 K (kcal/mol): -1648.7077339651