Molecule SMILES: CCC([NH+](C)C)C([O-])=O
Rotational constants A, B, C (GHz): 1.89137, 1.48369, 1.05281
Dipole moment mu (Debye): 4.6904
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1265.3862
Zero-point vibrational energy (Hartree): 0.193039
Internal energy at 0 K (Hartree): -441.511727
Internal energy at 298.15 K (Hartree): -441.501404
Enthalpy at 298.15 K (Hartree): -441.50046
Free energy at 298.15 K (Hartree): -441.546738
Heat capacity at 298.15 K (cal/mol K): 37.917
Atomization energy at 0 K (kcal/mol): -2017.1446232431
Atomization energy at 298.15 K (kcal/mol): -2030.2187732581
Atomization enthalpy at 298.15 K (kcal/mol): -2042.666669291
Atomization free energy at 298.15 K (kcal/mol): -1869.2388694161