Molecule SMILES: CC([NH3+])C(C)(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.17642, 1.39966, 1.09592
Dipole moment mu (Debye): 6.1394
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1224.4944
Zero-point vibrational energy (Hartree): 0.193004
Internal energy at 0 K (Hartree): -441.531654
Internal energy at 298.15 K (Hartree): -441.521384
Enthalpy at 298.15 K (Hartree): -441.52044
Free energy at 298.15 K (Hartree): -441.566228
Heat capacity at 298.15 K (cal/mol K): 39.08
Atomization energy at 0 K (kcal/mol): -2029.6489950861
Atomization energy at 298.15 K (kcal/mol): -2042.7564030781
Atomization enthalpy at 298.15 K (kcal/mol): -2055.2042991111
Atomization free energy at 298.15 K (kcal/mol): -1881.4690198261