Molecule SMILES: C[NH+]1C[C-]2OC(=O)C=C12
Rotational constants A, B, C (GHz): 2.23842, 1.28874, 0.93928
Dipole moment mu (Debye): 7.4339
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1239.9029
Zero-point vibrational energy (Hartree): 0.122926
Internal energy at 0 K (Hartree): -437.841902
Internal energy at 298.15 K (Hartree): -437.833067
Enthalpy at 298.15 K (Hartree): -437.832123
Free energy at 298.15 K (Hartree): -437.876414
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1597.8512670601
Atomization energy at 298.15 K (kcal/mol): -1606.5278340031
Atomization enthalpy at 298.15 K (kcal/mol): -1615.4177540061
Atomization free energy at 298.15 K (kcal/mol): -1489.745271558