Molecule SMILES: CNC(=O)NC(=N)CO
Rotational constants A, B, C (GHz): 4.16628, 0.81088, 0.68659
Dipole moment mu (Debye): 3.3352
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1603.7597
Zero-point vibrational energy (Hartree): 0.147058
Internal energy at 0 K (Hartree): -472.444645
Internal energy at 298.15 K (Hartree): -472.434152
Enthalpy at 298.15 K (Hartree): -472.433207
Free energy at 298.15 K (Hartree): -472.48177
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -1678.184341731
Atomization energy at 298.15 K (kcal/mol): -1687.596349222
Atomization enthalpy at 298.15 K (kcal/mol): -1697.671633726
Atomization free energy at 298.15 K (kcal/mol): -1557.730851636