Molecule SMILES: [NH3+]CC1(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.55669, 2.21388, 1.37053
Dipole moment mu (Debye): 7.1217
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 903.2446
Zero-point vibrational energy (Hartree): 0.131892
Internal energy at 0 K (Hartree): -417.059326
Internal energy at 298.15 K (Hartree): -417.051637
Enthalpy at 298.15 K (Hartree): -417.050693
Free energy at 298.15 K (Hartree): -417.09137
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1489.188043566
Atomization energy at 298.15 K (kcal/mol): -1498.5824808051
Atomization enthalpy at 298.15 K (kcal/mol): -1507.4730283171
Atomization free energy at 298.15 K (kcal/mol): -1381.666886452