Molecule SMILES: CC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 4.85146, 3.44622, 2.14957
Dipole moment mu (Debye): 5.0933
Isotropic polarizability alpha (Bohr^3): 45.76
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 578.6969
Zero-point vibrational energy (Hartree): 0.108391
Internal energy at 0 K (Hartree): -323.665247
Internal energy at 298.15 K (Hartree): -323.658667
Enthalpy at 298.15 K (Hartree): -323.657723
Free energy at 298.15 K (Hartree): -323.695493
Heat capacity at 298.15 K (cal/mol K): 23.344
Atomization energy at 0 K (kcal/mol): -1198.5428175091
Atomization energy at 298.15 K (kcal/mol): -1205.966876488
Atomization enthalpy at 298.15 K (kcal/mol): -1213.079691003
Atomization free energy at 298.15 K (kcal/mol): -1115.141223828