Molecule SMILES: [NH3+]CC(O)CCC([O-])=O
Rotational constants A, B, C (GHz): 4.68765, 0.62482, 0.56773
Dipole moment mu (Debye): 22.9605
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.1287
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.0787
Electronic spatial extent r2 (Bohr^2): 1883.8126
Zero-point vibrational energy (Hartree): 0.169633
Internal energy at 0 K (Hartree): -477.353919
Internal energy at 298.15 K (Hartree): -477.343626
Enthalpy at 298.15 K (Hartree): -477.342682
Free energy at 298.15 K (Hartree): -477.390913
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -1781.7854501221
Atomization energy at 298.15 K (kcal/mol): -1793.1006924101
Atomization enthalpy at 298.15 K (kcal/mol): -1804.362596433
Atomization free energy at 298.15 K (kcal/mol): -1648.2389847421