Molecule SMILES: CCC(C)[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 2.37516, 0.98849, 0.77206
Dipole moment mu (Debye): 5.3511
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1538.0066
Zero-point vibrational energy (Hartree): 0.19304
Internal energy at 0 K (Hartree): -441.524127
Internal energy at 298.15 K (Hartree): -441.513628
Enthalpy at 298.15 K (Hartree): -441.512684
Free energy at 298.15 K (Hartree): -441.560653
Heat capacity at 298.15 K (cal/mol K): 37.893
Atomization energy at 0 K (kcal/mol): -2024.9257348431
Atomization energy at 298.15 K (kcal/mol): -2037.8894432741
Atomization enthalpy at 298.15 K (kcal/mol): -2050.337339307
Atomization free energy at 298.15 K (kcal/mol): -1877.970657151