Molecule SMILES: CC([NH3+])C1=COC([O-])=C1
Rotational constants A, B, C (GHz): 3.90179, 0.98668, 0.82949
Dipole moment mu (Debye): 4.9625
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1370.5207
Zero-point vibrational energy (Hartree): 0.147545
Internal energy at 0 K (Hartree): -439.126457
Internal energy at 298.15 K (Hartree): -439.117669
Enthalpy at 298.15 K (Hartree): -439.116724
Free energy at 298.15 K (Hartree): -439.160205
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1776.0694706411
Atomization energy at 298.15 K (kcal/mol): -1786.5526359951
Atomization enthalpy at 298.15 K (kcal/mol): -1796.627920499
Atomization free energy at 298.15 K (kcal/mol): -1654.1130964911