Molecule SMILES: [NH3+]CCC(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.44978, 1.12621, 0.8336
Dipole moment mu (Debye): 7.1795
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1389.6559
Zero-point vibrational energy (Hartree): 0.171699
Internal energy at 0 K (Hartree): -477.457857
Internal energy at 298.15 K (Hartree): -477.44837
Enthalpy at 298.15 K (Hartree): -477.447426
Free energy at 298.15 K (Hartree): -477.492571
Heat capacity at 298.15 K (cal/mol K): 35.026
Atomization energy at 0 K (kcal/mol): -1847.0074805641
Atomization energy at 298.15 K (kcal/mol): -1858.8284951061
Atomization enthalpy at 298.15 K (kcal/mol): -1870.0903991291
Atomization free energy at 298.15 K (kcal/mol): -1712.0302946641