Molecule SMILES: C#CC#CCCN1CC1
Rotational constants A, B, C (GHz): 8.23416, 0.49645, 0.48687
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 96.06
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2195.3787
Zero-point vibrational energy (Hartree): 0.145721
Internal energy at 0 K (Hartree): -364.725847
Internal energy at 298.15 K (Hartree): -364.716316
Enthalpy at 298.15 K (Hartree): -364.715372
Free energy at 298.15 K (Hartree): -364.761183
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1798.034795677
Atomization energy at 298.15 K (kcal/mol): -1808.0529768621
Atomization enthalpy at 298.15 K (kcal/mol): -1818.128888875
Atomization free energy at 298.15 K (kcal/mol): -1677.5869531631