Molecule SMILES: [NH3+]C1C[C-]2OC(=O)C=C12
Rotational constants A, B, C (GHz): 2.48572, 0.87004, 0.66131
Dipole moment mu (Debye): 2.4618
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1646.2963
Zero-point vibrational energy (Hartree): 0.118892
Internal energy at 0 K (Hartree): -437.884613
Internal energy at 298.15 K (Hartree): -437.873395
Enthalpy at 298.15 K (Hartree): -437.872451
Free energy at 298.15 K (Hartree): -437.923468
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -1624.6528039591
Atomization energy at 298.15 K (kcal/mol): -1631.8340169551
Atomization enthalpy at 298.15 K (kcal/mol): -1640.7239369581
Atomization free energy at 298.15 K (kcal/mol): -1519.2720800441