Molecule SMILES: CCC(C)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.10664, 1.38798, 1.05251
Dipole moment mu (Debye): 5.9613
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1260.1295
Zero-point vibrational energy (Hartree): 0.193646
Internal energy at 0 K (Hartree): -441.528125
Internal energy at 298.15 K (Hartree): -441.517844
Enthalpy at 298.15 K (Hartree): -441.5169
Free energy at 298.15 K (Hartree): -441.562882
Heat capacity at 298.15 K (cal/mol K): 38.536
Atomization energy at 0 K (kcal/mol): -2027.4345158251
Atomization energy at 298.15 K (kcal/mol): -2040.5350212181
Atomization enthalpy at 298.15 K (kcal/mol): -2052.982917251
Atomization free energy at 298.15 K (kcal/mol): -1879.3693747121