Molecule SMILES: C[NH2+]C1(CC1N)C([O-])=O
Rotational constants A, B, C (GHz): 2.16496, 1.51001, 1.08029
Dipole moment mu (Debye): 4.8296
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1168.3296
Zero-point vibrational energy (Hartree): 0.159765
Internal energy at 0 K (Hartree): -456.350935
Internal energy at 298.15 K (Hartree): -456.341541
Enthalpy at 298.15 K (Hartree): -456.340597
Free energy at 298.15 K (Hartree): -456.384991
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1767.984644685
Atomization energy at 298.15 K (kcal/mol): -1778.9754648201
Atomization enthalpy at 298.15 K (kcal/mol): -1789.6443728381
Atomization free energy at 298.15 K (kcal/mol): -1639.2279555021