Molecule SMILES: C#CC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 4.93771, 0.7305, 0.69129
Dipole moment mu (Debye): 3.5792
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1598.3107
Zero-point vibrational energy (Hartree): 0.146896
Internal energy at 0 K (Hartree): -364.787808
Internal energy at 298.15 K (Hartree): -364.778783
Enthalpy at 298.15 K (Hartree): -364.777839
Free energy at 298.15 K (Hartree): -364.822351
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1836.915880826
Atomization energy at 298.15 K (kcal/mol): -1847.2515815651
Atomization enthalpy at 298.15 K (kcal/mol): -1857.327493578
Atomization free energy at 298.15 K (kcal/mol): -1715.9704236751