Molecule SMILES: CNC(=N)NC(=O)CO
Rotational constants A, B, C (GHz): 4.01098, 0.82915, 0.69305
Dipole moment mu (Debye): 1.1633
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1586.4316
Zero-point vibrational energy (Hartree): 0.146516
Internal energy at 0 K (Hartree): -472.442448
Internal energy at 298.15 K (Hartree): -472.432055
Enthalpy at 298.15 K (Hartree): -472.431111
Free energy at 298.15 K (Hartree): -472.479339
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1676.805704458
Atomization energy at 298.15 K (kcal/mol): -1686.280462849
Atomization enthalpy at 298.15 K (kcal/mol): -1696.356374862
Atomization free energy at 298.15 K (kcal/mol): -1556.205377257