Molecule SMILES: [NH3+]C(CO)CC([O-])=O
Rotational constants A, B, C (GHz): 4.80207, 1.02313, 0.89028
Dipole moment mu (Debye): 5.3843
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1241.6908
Zero-point vibrational energy (Hartree): 0.142251
Internal energy at 0 K (Hartree): -438.167538
Internal energy at 298.15 K (Hartree): -438.158893
Enthalpy at 298.15 K (Hartree): -438.157949
Free energy at 298.15 K (Hartree): -438.201006
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1569.0203660551
Atomization energy at 298.15 K (kcal/mol): -1578.703457434
Atomization enthalpy at 298.15 K (kcal/mol): -1588.187000951
Atomization free energy at 298.15 K (kcal/mol): -1455.7593841181