Molecule SMILES: NC(=[NH2+])CC(CO)=N[O-]
Rotational constants A, B, C (GHz): 3.08264, 1.15054, 1.02527
Dipole moment mu (Debye): 2.6051
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1217.1253
Zero-point vibrational energy (Hartree): 0.146745
Internal energy at 0 K (Hartree): -472.331082
Internal energy at 298.15 K (Hartree): -472.321373
Enthalpy at 298.15 K (Hartree): -472.320429
Free energy at 298.15 K (Hartree): -472.366012
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -1606.922537164
Atomization energy at 298.15 K (kcal/mol): -1616.826511711
Atomization enthalpy at 298.15 K (kcal/mol): -1626.902423724
Atomization free energy at 298.15 K (kcal/mol): -1485.0916648141