Molecule SMILES: CC(NC(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 3.02836, 0.98188, 0.81787
Dipole moment mu (Debye): 7.2725
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1397.7658
Zero-point vibrational energy (Hartree): 0.147484
Internal energy at 0 K (Hartree): -472.459295
Internal energy at 298.15 K (Hartree): -472.44955
Enthalpy at 298.15 K (Hartree): -472.448606
Free energy at 298.15 K (Hartree): -472.494267
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1687.377348581
Atomization energy at 298.15 K (kcal/mol): -1697.258732804
Atomization enthalpy at 298.15 K (kcal/mol): -1707.334644817
Atomization free energy at 298.15 K (kcal/mol): -1565.572831609