Molecule SMILES: CC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 4.298, 1.3315, 1.25246
Dipole moment mu (Debye): 2.4825
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.3058
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 973.5369
Zero-point vibrational energy (Hartree): 0.106836
Internal energy at 0 K (Hartree): -341.605225
Internal energy at 298.15 K (Hartree): -341.597349
Enthalpy at 298.15 K (Hartree): -341.596405
Free energy at 298.15 K (Hartree): -341.637408
Heat capacity at 298.15 K (cal/mol K): 28.182
Atomization energy at 0 K (kcal/mol): -1477.9299045971
Atomization energy at 298.15 K (kcal/mol): -1485.4311471831
Atomization enthalpy at 298.15 K (kcal/mol): -1493.135702685
Atomization free energy at 298.15 K (kcal/mol): -1384.3789803501