Molecule SMILES: [NH3+]CCC1=CC([O-])=CO1
Rotational constants A, B, C (GHz): 4.27027, 0.99422, 0.85836
Dipole moment mu (Debye): 11.4378
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.1505
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1335.4045
Zero-point vibrational energy (Hartree): 0.14635
Internal energy at 0 K (Hartree): -439.011991
Internal energy at 298.15 K (Hartree): -439.003532
Enthalpy at 298.15 K (Hartree): -439.002588
Free energy at 298.15 K (Hartree): -439.045607
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1704.2410254471
Atomization energy at 298.15 K (kcal/mol): -1714.9306412621
Atomization enthalpy at 298.15 K (kcal/mol): -1725.0065532751
Atomization free energy at 298.15 K (kcal/mol): -1582.2018201091