Molecule SMILES: CCC([NH3+])C(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.75562, 1.00979, 0.78444
Dipole moment mu (Debye): 6.3528
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1493.8976
Zero-point vibrational energy (Hartree): 0.19371
Internal energy at 0 K (Hartree): -441.532616
Internal energy at 298.15 K (Hartree): -441.522376
Enthalpy at 298.15 K (Hartree): -441.521432
Free energy at 298.15 K (Hartree): -441.568016
Heat capacity at 298.15 K (cal/mol K): 37.986
Atomization energy at 0 K (kcal/mol): -2030.2526587441
Atomization energy at 298.15 K (kcal/mol): -2043.3788920061
Atomization enthalpy at 298.15 K (kcal/mol): -2055.8267880391
Atomization free energy at 298.15 K (kcal/mol): -1882.5910059181