Molecule SMILES: CC(C1CC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.55128, 1.32483, 1.05208
Dipole moment mu (Debye): 6.0603
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1206.1259
Zero-point vibrational energy (Hartree): 0.171767
Internal energy at 0 K (Hartree): -440.310822
Internal energy at 298.15 K (Hartree): -440.301929
Enthalpy at 298.15 K (Hartree): -440.300985
Free energy at 298.15 K (Hartree): -440.344844
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1891.417547512
Atomization energy at 298.15 K (kcal/mol): -1903.6119299091
Atomization enthalpy at 298.15 K (kcal/mol): -1914.873833932
Atomization free energy at 298.15 K (kcal/mol): -1756.2621490561