Molecule SMILES: CC(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.31871, 2.42975, 2.02271
Dipole moment mu (Debye): 5.0399
Isotropic polarizability alpha (Bohr^3): 56.21
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 729.6326
Zero-point vibrational energy (Hartree): 0.13588
Internal energy at 0 K (Hartree): -362.957353
Internal energy at 298.15 K (Hartree): -362.949399
Enthalpy at 298.15 K (Hartree): -362.948455
Free energy at 298.15 K (Hartree): -362.989148
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1477.6512906011
Atomization energy at 298.15 K (kcal/mol): -1486.8794379551
Atomization enthalpy at 298.15 K (kcal/mol): -1495.770612976
Atomization free energy at 298.15 K (kcal/mol): -1372.723628184