Molecule SMILES: [NH3+]CC1=COC=C1[O-]
Rotational constants A, B, C (GHz): 3.68385, 1.84249, 1.282
Dipole moment mu (Debye): 3.7261
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 909.0755
Zero-point vibrational energy (Hartree): 0.121193
Internal energy at 0 K (Hartree): -399.815353
Internal energy at 298.15 K (Hartree): -399.808341
Enthalpy at 298.15 K (Hartree): -399.807397
Free energy at 298.15 K (Hartree): -399.846481
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1485.0395815671
Atomization energy at 298.15 K (kcal/mol): -1493.970917164
Atomization enthalpy at 298.15 K (kcal/mol): -1502.268468671
Atomization free energy at 298.15 K (kcal/mol): -1383.937214014