Molecule SMILES: CC(C[NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.6713, 1.51779, 1.02958
Dipole moment mu (Debye): 6.757
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1146.1332
Zero-point vibrational energy (Hartree): 0.165854
Internal energy at 0 K (Hartree): -402.241357
Internal energy at 298.15 K (Hartree): -402.232461
Enthalpy at 298.15 K (Hartree): -402.231517
Free energy at 298.15 K (Hartree): -402.275118
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1751.6756857751
Atomization energy at 298.15 K (kcal/mol): -1762.9790053921
Atomization enthalpy at 298.15 K (kcal/mol): -1773.648540919
Atomization free energy at 298.15 K (kcal/mol): -1625.4836258751