Molecule SMILES: CNC(=[NH+]C)C([O-])=O
Rotational constants A, B, C (GHz): 2.45191, 1.94395, 1.09939
Dipole moment mu (Debye): 8.705
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1049.1304
Zero-point vibrational energy (Hartree): 0.129567
Internal energy at 0 K (Hartree): -417.093603
Internal energy at 298.15 K (Hartree): -417.084606
Enthalpy at 298.15 K (Hartree): -417.083662
Free energy at 298.15 K (Hartree): -417.127597
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1510.697169559
Atomization energy at 298.15 K (kcal/mol): -1519.2708250261
Atomization enthalpy at 298.15 K (kcal/mol): -1528.161372538
Atomization free energy at 298.15 K (kcal/mol): -1404.399654995