Molecule SMILES: NC1COC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.97088, 1.59173, 1.30607
Dipole moment mu (Debye): 6.0096
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1039.4105
Zero-point vibrational energy (Hartree): 0.10036
Internal energy at 0 K (Hartree): -432.844981
Internal energy at 298.15 K (Hartree): -432.836332
Enthalpy at 298.15 K (Hartree): -432.835388
Free energy at 298.15 K (Hartree): -432.87849
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1439.2508773461
Atomization energy at 298.15 K (kcal/mol): -1446.266427966
Atomization enthalpy at 298.15 K (kcal/mol): -1453.970355959
Atomization free energy at 298.15 K (kcal/mol): -1343.526261923