Molecule SMILES: C[NH+]1C=CC(=O)[C-]1C=O
Rotational constants A, B, C (GHz): 2.2065, 1.68847, 1.02119
Dipole moment mu (Debye): 10.4689
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1127.0723
Zero-point vibrational energy (Hartree): 0.124182
Internal energy at 0 K (Hartree): -437.863619
Internal energy at 298.15 K (Hartree): -437.855438
Enthalpy at 298.15 K (Hartree): -437.854493
Free energy at 298.15 K (Hartree): -437.896478
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1611.4788800131
Atomization energy at 298.15 K (kcal/mol): -1620.565837842
Atomization enthalpy at 298.15 K (kcal/mol): -1629.455130336
Atomization free energy at 298.15 K (kcal/mol): -1502.335612134