Molecule SMILES: CC1=CC(C[NH3+])=C([O-])O1
Rotational constants A, B, C (GHz): 3.61932, 1.13351, 0.8869
Dipole moment mu (Debye): 3.3989
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1309.7464
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -439.120747
Internal energy at 298.15 K (Hartree): -439.112013
Enthalpy at 298.15 K (Hartree): -439.111068
Free energy at 298.15 K (Hartree): -439.154052
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1772.4863942511
Atomization energy at 298.15 K (kcal/mol): -1783.0034450911
Atomization enthalpy at 298.15 K (kcal/mol): -1793.078729595
Atomization free energy at 298.15 K (kcal/mol): -1650.252033614