Molecule SMILES: CC(C)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.00652, 1.54712, 1.3298
Dipole moment mu (Debye): 14.2106
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1008.8246
Zero-point vibrational energy (Hartree): 0.16372
Internal energy at 0 K (Hartree): -402.168382
Internal energy at 298.15 K (Hartree): -402.158804
Enthalpy at 298.15 K (Hartree): -402.157859
Free energy at 298.15 K (Hartree): -402.202386
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1705.8832165001
Atomization energy at 298.15 K (kcal/mol): -1716.7585749791
Atomization enthalpy at 298.15 K (kcal/mol): -1727.427482997
Atomization free energy at 298.15 K (kcal/mol): -1579.843641287