Molecule SMILES: CCC(C[NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.22472, 1.00848, 0.75351
Dipole moment mu (Debye): 6.7917
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1556.3478
Zero-point vibrational energy (Hartree): 0.194256
Internal energy at 0 K (Hartree): -441.527768
Internal energy at 298.15 K (Hartree): -441.51745
Enthalpy at 298.15 K (Hartree): -441.516505
Free energy at 298.15 K (Hartree): -441.563874
Heat capacity at 298.15 K (cal/mol K): 37.35
Atomization energy at 0 K (kcal/mol): -2027.2104951121
Atomization energy at 298.15 K (kcal/mol): -2040.2877826721
Atomization enthalpy at 298.15 K (kcal/mol): -2052.735051196
Atomization free energy at 298.15 K (kcal/mol): -1879.9918636401