Molecule SMILES: C#CC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.12195, 0.9323, 0.79936
Dipole moment mu (Debye): 4.0464
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1375.1945
Zero-point vibrational energy (Hartree): 0.12452
Internal energy at 0 K (Hartree): -363.610844
Internal energy at 298.15 K (Hartree): -363.602528
Enthalpy at 298.15 K (Hartree): -363.601584
Free energy at 298.15 K (Hartree): -363.644097
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1726.211998064
Atomization energy at 298.15 K (kcal/mol): -1735.2154971961
Atomization enthalpy at 298.15 K (kcal/mol): -1744.105417199
Atomization free energy at 298.15 K (kcal/mol): -1617.8280160751