Molecule SMILES: COC=NC(CN)C#N
Rotational constants A, B, C (GHz): 2.24368, 0.91804, 0.68314
Dipole moment mu (Debye): 5.4733
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1633.4333
Zero-point vibrational energy (Hartree): 0.146258
Internal energy at 0 K (Hartree): -435.258637
Internal energy at 298.15 K (Hartree): -435.248164
Enthalpy at 298.15 K (Hartree): -435.24722
Free energy at 298.15 K (Hartree): -435.295668
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1698.1385004221
Atomization energy at 298.15 K (kcal/mol): -1707.563685602
Atomization enthalpy at 298.15 K (kcal/mol): -1717.639597615
Atomization free energy at 298.15 K (kcal/mol): -1577.882048153