Molecule SMILES: CC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.64571, 1.90412, 1.33498
Dipole moment mu (Debye): 5.0115
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 929.007
Zero-point vibrational energy (Hartree): 0.106717
Internal energy at 0 K (Hartree): -341.600674
Internal energy at 298.15 K (Hartree): -341.592758
Enthalpy at 298.15 K (Hartree): -341.591814
Free energy at 298.15 K (Hartree): -341.63289
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1475.0741111381
Atomization energy at 298.15 K (kcal/mol): -1482.5502533641
Atomization enthalpy at 298.15 K (kcal/mol): -1490.254808866
Atomization free energy at 298.15 K (kcal/mol): -1381.543894688