Molecule SMILES: CCC(C)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.79243, 0.97319, 0.77445
Dipole moment mu (Debye): 4.927
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1518.617
Zero-point vibrational energy (Hartree): 0.193431
Internal energy at 0 K (Hartree): -441.526678
Internal energy at 298.15 K (Hartree): -441.516212
Enthalpy at 298.15 K (Hartree): -441.515268
Free energy at 298.15 K (Hartree): -441.562664
Heat capacity at 298.15 K (cal/mol K): 38.443
Atomization energy at 0 K (kcal/mol): -2026.5265103021
Atomization energy at 298.15 K (kcal/mol): -2039.5109265301
Atomization enthalpy at 298.15 K (kcal/mol): -2051.958822563
Atomization free energy at 298.15 K (kcal/mol): -1879.23257775