Molecule SMILES: CC1=COC([O-])=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.29316, 1.58129, 0.96263
Dipole moment mu (Debye): 3.8312
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1206.9799
Zero-point vibrational energy (Hartree): 0.148642
Internal energy at 0 K (Hartree): -439.117062
Internal energy at 298.15 K (Hartree): -439.108342
Enthalpy at 298.15 K (Hartree): -439.107398
Free energy at 298.15 K (Hartree): -439.150301
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1770.174023586
Atomization energy at 298.15 K (kcal/mol): -1780.699859552
Atomization enthalpy at 298.15 K (kcal/mol): -1790.775771565
Atomization free energy at 298.15 K (kcal/mol): -1647.898247355