Molecule SMILES: CC(CC[NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 1.8087, 1.32771, 0.83121
Dipole moment mu (Debye): 6.8469
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1426.2396
Zero-point vibrational energy (Hartree): 0.194647
Internal energy at 0 K (Hartree): -441.526711
Internal energy at 298.15 K (Hartree): -441.516657
Enthalpy at 298.15 K (Hartree): -441.515713
Free energy at 298.15 K (Hartree): -441.56271
Heat capacity at 298.15 K (cal/mol K): 36.951
Atomization energy at 0 K (kcal/mol): -2026.5472180991
Atomization energy at 298.15 K (kcal/mol): -2039.7901680351
Atomization enthalpy at 298.15 K (kcal/mol): -2052.238064068
Atomization free energy at 298.15 K (kcal/mol): -1879.261443164