Molecule SMILES: C[NH2+]C1CC1(N)C([O-])=O
Rotational constants A, B, C (GHz): 3.31564, 1.05652, 0.93624
Dipole moment mu (Debye): 12.7426
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1298.6299
Zero-point vibrational energy (Hartree): 0.158865
Internal energy at 0 K (Hartree): -456.30583
Internal energy at 298.15 K (Hartree): -456.296787
Enthalpy at 298.15 K (Hartree): -456.295842
Free energy at 298.15 K (Hartree): -456.339767
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1739.6808512401
Atomization energy at 298.15 K (kcal/mol): -1750.8919270341
Atomization enthalpy at 298.15 K (kcal/mol): -1761.560207543
Atomization free energy at 298.15 K (kcal/mol): -1610.849488486