Molecule SMILES: NC=[NH+]C(CO)C([O-])=O
Rotational constants A, B, C (GHz): 1.5621, 1.16264, 0.78878
Dipole moment mu (Debye): 2.1345
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1538
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1477.1957
Zero-point vibrational energy (Hartree): 0.131484
Internal energy at 0 K (Hartree): -492.272024
Internal energy at 298.15 K (Hartree): -492.260567
Enthalpy at 298.15 K (Hartree): -492.259623
Free energy at 298.15 K (Hartree): -492.31135
Heat capacity at 298.15 K (cal/mol K): 37.389
Atomization energy at 0 K (kcal/mol): -1582.134049137
Atomization energy at 298.15 K (kcal/mol): -1590.052585208
Atomization enthalpy at 298.15 K (kcal/mol): -1599.535501216
Atomization free energy at 298.15 K (kcal/mol): -1469.799270484