Molecule SMILES: C#CC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 2.21216, 1.56621, 1.19494
Dipole moment mu (Debye): 4.0493
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1087.7888
Zero-point vibrational energy (Hartree): 0.123965
Internal energy at 0 K (Hartree): -363.597649
Internal energy at 298.15 K (Hartree): -363.589297
Enthalpy at 298.15 K (Hartree): -363.588353
Free energy at 298.15 K (Hartree): -363.63069
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1717.9320168091
Atomization energy at 298.15 K (kcal/mol): -1726.9129256171
Atomization enthalpy at 298.15 K (kcal/mol): -1735.80284562
Atomization free energy at 298.15 K (kcal/mol): -1609.4150029121