Molecule SMILES: NC1=[NH+]C2C(O)[C-]1C2=O
Rotational constants A, B, C (GHz): 2.66256, 1.5828, 1.34409
Dipole moment mu (Debye): 6.6293
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 977.2548
Zero-point vibrational energy (Hartree): 0.11175
Internal energy at 0 K (Hartree): -453.862009
Internal energy at 298.15 K (Hartree): -453.853962
Enthalpy at 298.15 K (Hartree): -453.853018
Free energy at 298.15 K (Hartree): -453.894191
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1461.864419179
Atomization energy at 298.15 K (kcal/mol): -1470.1462829611
Atomization enthalpy at 298.15 K (kcal/mol): -1478.443206959
Atomization free energy at 298.15 K (kcal/mol): -1358.673701674