Molecule SMILES: CCC([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 4.60171, 1.02353, 0.88751
Dipole moment mu (Debye): 6.5322
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1304.6632
Zero-point vibrational energy (Hartree): 0.165579
Internal energy at 0 K (Hartree): -402.245231
Internal energy at 298.15 K (Hartree): -402.236307
Enthalpy at 298.15 K (Hartree): -402.235363
Free energy at 298.15 K (Hartree): -402.278977
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1754.1066556411
Atomization energy at 298.15 K (kcal/mol): -1765.3924050061
Atomization enthalpy at 298.15 K (kcal/mol): -1776.061940533
Atomization free energy at 298.15 K (kcal/mol): -1627.905183106