Molecule SMILES: CC1(C(O1)(C#N)C#N)C
Rotational constants A, B, C (GHz): 1.93072, 1.80868, 1.08004
Dipole moment mu (Debye): 4.7205
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.3215
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1108.0441
Zero-point vibrational energy (Hartree): 0.109424
Internal energy at 0 K (Hartree): -416.811158
Internal energy at 298.15 K (Hartree): -416.801883
Enthalpy at 298.15 K (Hartree): -416.800938
Free energy at 298.15 K (Hartree): -416.845009
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1566.630811783
Atomization energy at 298.15 K (kcal/mol): -1574.142722022
Atomization enthalpy at 298.15 K (kcal/mol): -1582.439018511
Atomization free energy at 298.15 K (kcal/mol): -1464.743430471