Molecule SMILES: C#CC1CCC=C1C#N
Rotational constants A, B, C (GHz): 1.96519, 1.72716, 0.96428
Dipole moment mu (Debye): 4.6032
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1182.0038
Zero-point vibrational energy (Hartree): 0.124467
Internal energy at 0 K (Hartree): -363.61023
Internal energy at 298.15 K (Hartree): -363.601908
Enthalpy at 298.15 K (Hartree): -363.600963
Free energy at 298.15 K (Hartree): -363.643488
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1725.8267075381
Atomization energy at 298.15 K (kcal/mol): -1734.8264416161
Atomization enthalpy at 298.15 K (kcal/mol): -1743.71573411
Atomization free energy at 298.15 K (kcal/mol): -1617.4458630941