Molecule SMILES: CC1=C(C[NH3+])C([O-])=CO1
Rotational constants A, B, C (GHz): 2.342, 1.54211, 0.96604
Dipole moment mu (Debye): 3.8633
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1205.5501
Zero-point vibrational energy (Hartree): 0.148553
Internal energy at 0 K (Hartree): -439.113465
Internal energy at 298.15 K (Hartree): -439.104657
Enthalpy at 298.15 K (Hartree): -439.103712
Free energy at 298.15 K (Hartree): -439.146919
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1767.9168737131
Atomization energy at 298.15 K (kcal/mol): -1778.3874888871
Atomization enthalpy at 298.15 K (kcal/mol): -1788.462773391
Atomization free energy at 298.15 K (kcal/mol): -1645.7760119171