Molecule SMILES: CCCC(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.63512, 0.94179, 0.86464
Dipole moment mu (Debye): 5.0742
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1484.5601
Zero-point vibrational energy (Hartree): 0.192825
Internal energy at 0 K (Hartree): -441.5323
Internal energy at 298.15 K (Hartree): -441.521646
Enthalpy at 298.15 K (Hartree): -441.520701
Free energy at 298.15 K (Hartree): -441.568248
Heat capacity at 298.15 K (cal/mol K): 39.032
Atomization energy at 0 K (kcal/mol): -2030.0543659001
Atomization energy at 298.15 K (kcal/mol): -2042.9208104361
Atomization enthalpy at 298.15 K (kcal/mol): -2055.36807896
Atomization free energy at 298.15 K (kcal/mol): -1882.736588006