Molecule SMILES: CNC(N)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.69687, 0.71121, 0.62541
Dipole moment mu (Debye): 8.1766
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1724.4499
Zero-point vibrational energy (Hartree): 0.147025
Internal energy at 0 K (Hartree): -472.44852
Internal energy at 298.15 K (Hartree): -472.4384
Enthalpy at 298.15 K (Hartree): -472.437456
Free energy at 298.15 K (Hartree): -472.484786
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1680.615939106
Atomization energy at 298.15 K (kcal/mol): -1690.262007454
Atomization enthalpy at 298.15 K (kcal/mol): -1700.337919467
Atomization free energy at 298.15 K (kcal/mol): -1559.62341878