Molecule SMILES: C#CCN1CCC1C#N
Rotational constants A, B, C (GHz): 3.15982, 0.99256, 0.81033
Dipole moment mu (Debye): 4.2499
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1383.4731
Zero-point vibrational energy (Hartree): 0.134896
Internal energy at 0 K (Hartree): -380.817588
Internal energy at 298.15 K (Hartree): -380.808665
Enthalpy at 298.15 K (Hartree): -380.807721
Free energy at 298.15 K (Hartree): -380.851881
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1706.998927502
Atomization energy at 298.15 K (kcal/mol): -1716.5094539061
Atomization enthalpy at 298.15 K (kcal/mol): -1725.992369914
Atomization free energy at 298.15 K (kcal/mol): -1592.273967068