Molecule SMILES: CC(C)[NH2+]CCC([O-])=O
Rotational constants A, B, C (GHz): 3.30285, 0.76935, 0.7334
Dipole moment mu (Debye): 6.3035
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1655.5437
Zero-point vibrational energy (Hartree): 0.19344
Internal energy at 0 K (Hartree): -441.52871
Internal energy at 298.15 K (Hartree): -441.518423
Enthalpy at 298.15 K (Hartree): -441.517478
Free energy at 298.15 K (Hartree): -441.564913
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -2027.8016085901
Atomization energy at 298.15 K (kcal/mol): -2040.8983489291
Atomization enthalpy at 298.15 K (kcal/mol): -2053.345617453
Atomization free energy at 298.15 K (kcal/mol): -1880.6438454911