Molecule SMILES: O=CC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.85343, 1.50259, 1.11824
Dipole moment mu (Debye): 5.567
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1106.8643
Zero-point vibrational energy (Hartree): 0.088032
Internal energy at 0 K (Hartree): -415.619665
Internal energy at 298.15 K (Hartree): -415.611265
Enthalpy at 298.15 K (Hartree): -415.610321
Free energy at 298.15 K (Hartree): -415.653504
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1446.80985076
Atomization energy at 298.15 K (kcal/mol): -1453.093725886
Atomization enthalpy at 298.15 K (kcal/mol): -1460.204657874
Atomization free energy at 298.15 K (kcal/mol): -1358.2859011121