Molecule SMILES: CC(C#C)C#CC1CC1
Rotational constants A, B, C (GHz): 3.33394, 0.71556, 0.62638
Dipole moment mu (Debye): 0.7448
Isotropic polarizability alpha (Bohr^3): 92.42
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1821.3379
Zero-point vibrational energy (Hartree): 0.156857
Internal energy at 0 K (Hartree): -348.679989
Internal energy at 298.15 K (Hartree): -348.669924
Enthalpy at 298.15 K (Hartree): -348.668979
Free energy at 298.15 K (Hartree): -348.716797
Heat capacity at 298.15 K (cal/mol K): 36.25
Atomization energy at 0 K (kcal/mol): -1917.862659299
Atomization energy at 298.15 K (kcal/mol): -1928.4349309311
Atomization enthalpy at 298.15 K (kcal/mol): -1939.10321144
Atomization free energy at 298.15 K (kcal/mol): -1791.961136066