Molecule SMILES: [NH3+]C(CO)CCC([O-])=O
Rotational constants A, B, C (GHz): 4.22303, 0.72997, 0.64925
Dipole moment mu (Debye): 6.576
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1674.2572
Zero-point vibrational energy (Hartree): 0.170842
Internal energy at 0 K (Hartree): -477.45472
Internal energy at 298.15 K (Hartree): -477.444814
Enthalpy at 298.15 K (Hartree): -477.44387
Free energy at 298.15 K (Hartree): -477.490233
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1845.0389848311
Atomization energy at 298.15 K (kcal/mol): -1856.5970731021
Atomization enthalpy at 298.15 K (kcal/mol): -1867.858977125
Atomization free energy at 298.15 K (kcal/mol): -1710.5631786221