Molecule SMILES: CC(C)CC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.8931, 0.82467, 0.75604
Dipole moment mu (Debye): 5.1791
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1615.3706
Zero-point vibrational energy (Hartree): 0.193222
Internal energy at 0 K (Hartree): -441.530683
Internal energy at 298.15 K (Hartree): -441.520132
Enthalpy at 298.15 K (Hartree): -441.519188
Free energy at 298.15 K (Hartree): -441.567006
Heat capacity at 298.15 K (cal/mol K): 38.509
Atomization energy at 0 K (kcal/mol): -2029.0396838471
Atomization energy at 298.15 K (kcal/mol): -2041.9707618101
Atomization enthalpy at 298.15 K (kcal/mol): -2054.418657843
Atomization free energy at 298.15 K (kcal/mol): -1881.957221828