Molecule SMILES: CC(C)[NH2+]C(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.5079, 1.04622, 0.87482
Dipole moment mu (Debye): 5.2678
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1437.043
Zero-point vibrational energy (Hartree): 0.192662
Internal energy at 0 K (Hartree): -441.528596
Internal energy at 298.15 K (Hartree): -441.518064
Enthalpy at 298.15 K (Hartree): -441.51712
Free energy at 298.15 K (Hartree): -441.564773
Heat capacity at 298.15 K (cal/mol K): 38.356
Atomization energy at 0 K (kcal/mol): -2027.7300725641
Atomization energy at 298.15 K (kcal/mol): -2040.6730731981
Atomization enthalpy at 298.15 K (kcal/mol): -2053.120969231
Atomization free energy at 298.15 K (kcal/mol): -1880.5559942311