Molecule SMILES: C(C#N)OC(=N)C(=O)N
Rotational constants A, B, C (GHz): 4.08801, 0.84387, 0.70258
Dipole moment mu (Debye): 5.438
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1479.4312
Zero-point vibrational energy (Hartree): 0.099871
Internal energy at 0 K (Hartree): -470.036691
Internal energy at 298.15 K (Hartree): -470.027516
Enthalpy at 298.15 K (Hartree): -470.026571
Free energy at 298.15 K (Hartree): -470.071899
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1422.874774973
Atomization energy at 298.15 K (kcal/mol): -1429.55962835
Atomization enthalpy at 298.15 K (kcal/mol): -1437.262928834
Atomization free energy at 298.15 K (kcal/mol): -1327.960273669