Molecule SMILES: CC#CC1CC(C1)C#N
Rotational constants A, B, C (GHz): 6.75774, 0.6362, 0.6292
Dipole moment mu (Debye): 4.4494
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1786.168
Zero-point vibrational energy (Hartree): 0.146942
Internal energy at 0 K (Hartree): -364.798138
Internal energy at 298.15 K (Hartree): -364.788548
Enthalpy at 298.15 K (Hartree): -364.787604
Free energy at 298.15 K (Hartree): -364.834992
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1843.3980487961
Atomization energy at 298.15 K (kcal/mol): -1853.3792069501
Atomization enthalpy at 298.15 K (kcal/mol): -1863.455118963
Atomization free energy at 298.15 K (kcal/mol): -1723.9027649441