Molecule SMILES: NC(=[NH2+])C(CC=O)=N[O-]
Rotational constants A, B, C (GHz): 1.93244, 1.5641, 0.91935
Dipole moment mu (Debye): 5.0358
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1378
Electronic spatial extent r2 (Bohr^2): 1213.3465
Zero-point vibrational energy (Hartree): 0.122513
Internal energy at 0 K (Hartree): -471.177183
Internal energy at 298.15 K (Hartree): -471.167878
Enthalpy at 298.15 K (Hartree): -471.166934
Free energy at 298.15 K (Hartree): -471.211229
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1510.6921494871
Atomization energy at 298.15 K (kcal/mol): -1519.072532182
Atomization enthalpy at 298.15 K (kcal/mol): -1527.9624521851
Atomization free energy at 298.15 K (kcal/mol): -1401.677520953