Molecule SMILES: CC([NH2+]C1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.45641, 0.89897, 0.75479
Dipole moment mu (Debye): 5.221
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1506.4826
Zero-point vibrational energy (Hartree): 0.170323
Internal energy at 0 K (Hartree): -440.30012
Internal energy at 298.15 K (Hartree): -440.290583
Enthalpy at 298.15 K (Hartree): -440.289638
Free energy at 298.15 K (Hartree): -440.335812
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1884.7019461941
Atomization energy at 298.15 K (kcal/mol): -1896.4922127951
Atomization enthalpy at 298.15 K (kcal/mol): -1907.7534893091
Atomization free energy at 298.15 K (kcal/mol): -1750.5944877681