Molecule SMILES: C(C(=N)NC(=N)C=O)O
Rotational constants A, B, C (GHz): 5.22111, 0.74037, 0.65106
Dipole moment mu (Debye): 3.7654
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1607.4063
Zero-point vibrational energy (Hartree): 0.123229
Internal energy at 0 K (Hartree): -471.215391
Internal energy at 298.15 K (Hartree): -471.206105
Enthalpy at 298.15 K (Hartree): -471.205161
Free energy at 298.15 K (Hartree): -471.250242
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1534.668013359
Atomization energy at 298.15 K (kcal/mol): -1543.060318725
Atomization enthalpy at 298.15 K (kcal/mol): -1551.950238728
Atomization free energy at 298.15 K (kcal/mol): -1426.15852957