Molecule SMILES: CC1(CC1(C#N)C#N)C
Rotational constants A, B, C (GHz): 1.85073, 1.79856, 1.09124
Dipole moment mu (Debye): 5.2518
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1136.6513
Zero-point vibrational energy (Hartree): 0.134267
Internal energy at 0 K (Hartree): -380.893545
Internal energy at 298.15 K (Hartree): -380.884169
Enthalpy at 298.15 K (Hartree): -380.883225
Free energy at 298.15 K (Hartree): -380.92731
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1754.6626286151
Atomization energy at 298.15 K (kcal/mol): -1763.8888934421
Atomization enthalpy at 298.15 K (kcal/mol): -1773.37180945
Atomization free energy at 298.15 K (kcal/mol): -1639.6063434291