Molecule SMILES: COC(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.75606, 1.53533, 1.34849
Dipole moment mu (Debye): 3.5093
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.3438
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1050.0694
Zero-point vibrational energy (Hartree): 0.074774
Internal energy at 0 K (Hartree): -431.647153
Internal energy at 298.15 K (Hartree): -431.637986
Enthalpy at 298.15 K (Hartree): -431.637042
Free energy at 298.15 K (Hartree): -431.681345
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1315.454646808
Atomization energy at 298.15 K (kcal/mol): -1320.368042278
Atomization enthalpy at 298.15 K (kcal/mol): -1326.885978261
Atomization free energy at 298.15 K (kcal/mol): -1233.529581804