Molecule SMILES: CCC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 2.35986, 1.21447, 0.96024
Dipole moment mu (Debye): 3.7582
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1277.9347
Zero-point vibrational energy (Hartree): 0.145626
Internal energy at 0 K (Hartree): -364.788874
Internal energy at 298.15 K (Hartree): -364.779327
Enthalpy at 298.15 K (Hartree): -364.778383
Free energy at 298.15 K (Hartree): -364.823216
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -1837.5848054201
Atomization energy at 298.15 K (kcal/mol): -1847.5929464611
Atomization enthalpy at 298.15 K (kcal/mol): -1857.668858474
Atomization free energy at 298.15 K (kcal/mol): -1716.5132189601