Molecule SMILES: [NH3+]CCCC(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.04929, 1.28596, 1.23078
Dipole moment mu (Debye): 4.1333
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1183.0532
Zero-point vibrational energy (Hartree): 0.172119
Internal energy at 0 K (Hartree): -477.457662
Internal energy at 298.15 K (Hartree): -477.448217
Enthalpy at 298.15 K (Hartree): -477.447273
Free energy at 298.15 K (Hartree): -477.492283
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -1846.8851163091
Atomization energy at 298.15 K (kcal/mol): -1858.7324862291
Atomization enthalpy at 298.15 K (kcal/mol): -1869.9943902521
Atomization free energy at 298.15 K (kcal/mol): -1711.849572072