Molecule SMILES: O=C1O[C-]2CC[NH2+]C2=C1
Rotational constants A, B, C (GHz): 2.88966, 1.18412, 0.94474
Dipole moment mu (Debye): 8.6171
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1225.2828
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -437.858166
Internal energy at 298.15 K (Hartree): -437.849685
Enthalpy at 298.15 K (Hartree): -437.848741
Free energy at 298.15 K (Hartree): -437.892685
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1608.0570734361
Atomization energy at 298.15 K (kcal/mol): -1616.955778565
Atomization enthalpy at 298.15 K (kcal/mol): -1625.845698568
Atomization free energy at 298.15 K (kcal/mol): -1499.955470497