Molecule SMILES: C1CC(=C(C1)C#N)C#N
Rotational constants A, B, C (GHz): 1.93464, 1.73292, 0.93348
Dipole moment mu (Debye): 6.2676
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1185.4385
Zero-point vibrational energy (Hartree): 0.114271
Internal energy at 0 K (Hartree): -379.723522
Internal energy at 298.15 K (Hartree): -379.715491
Enthalpy at 298.15 K (Hartree): -379.714547
Free energy at 298.15 K (Hartree): -379.756575
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1648.314285822
Atomization energy at 298.15 K (kcal/mol): -1656.607444766
Atomization enthalpy at 298.15 K (kcal/mol): -1664.904368764
Atomization free energy at 298.15 K (kcal/mol): -1546.182176