Molecule SMILES: C(C#N)OC(=N)NC=O
Rotational constants A, B, C (GHz): 4.45705, 0.80641, 0.74112
Dipole moment mu (Debye): 5.8844
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1455.0808
Zero-point vibrational energy (Hartree): 0.099777
Internal energy at 0 K (Hartree): -470.028849
Internal energy at 298.15 K (Hartree): -470.019807
Enthalpy at 298.15 K (Hartree): -470.018863
Free energy at 298.15 K (Hartree): -470.064287
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1417.953849395
Atomization energy at 298.15 K (kcal/mol): -1424.722161469
Atomization enthalpy at 298.15 K (kcal/mol): -1432.426089462
Atomization free energy at 298.15 K (kcal/mol): -1323.183675161