Molecule SMILES: C1CC(C1)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.26842, 1.29338, 0.86075
Dipole moment mu (Debye): 4.6591
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.325
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1300.7949
Zero-point vibrational energy (Hartree): 0.136402
Internal energy at 0 K (Hartree): -380.881764
Internal energy at 298.15 K (Hartree): -380.873026
Enthalpy at 298.15 K (Hartree): -380.872082
Free energy at 298.15 K (Hartree): -380.916008
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1747.269945086
Atomization energy at 298.15 K (kcal/mol): -1756.896560655
Atomization enthalpy at 298.15 K (kcal/mol): -1766.379476663
Atomization free energy at 298.15 K (kcal/mol): -1632.514236711