Molecule SMILES: [NH3+]CCC1=COC([O-])=C1
Rotational constants A, B, C (GHz): 3.47861, 0.96582, 0.80617
Dipole moment mu (Debye): 5.5912
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1407.1825
Zero-point vibrational energy (Hartree): 0.14813
Internal energy at 0 K (Hartree): -439.124222
Internal energy at 298.15 K (Hartree): -439.115491
Enthalpy at 298.15 K (Hartree): -439.114547
Free energy at 298.15 K (Hartree): -439.158354
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1774.666988026
Atomization energy at 298.15 K (kcal/mol): -1785.1859213931
Atomization enthalpy at 298.15 K (kcal/mol): -1795.2618334061
Atomization free energy at 298.15 K (kcal/mol): -1652.9515773321