Molecule SMILES: OC1C[NH+]2C=CC(=O)[C-]12
Rotational constants A, B, C (GHz): 2.43864, 2.07767, 1.27558
Dipole moment mu (Debye): 7.2779
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1493
Electronic spatial extent r2 (Bohr^2): 954.2771
Zero-point vibrational energy (Hartree): 0.125975
Internal energy at 0 K (Hartree): -437.821036
Internal energy at 298.15 K (Hartree): -437.813951
Enthalpy at 298.15 K (Hartree): -437.813007
Free energy at 298.15 K (Hartree): -437.852478
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1584.757664266
Atomization energy at 298.15 K (kcal/mol): -1594.532371959
Atomization enthalpy at 298.15 K (kcal/mol): -1603.422291962
Atomization free energy at 298.15 K (kcal/mol): -1474.7252161341