Molecule SMILES: CC(C#CC#C)C1CC1
Rotational constants A, B, C (GHz): 3.43827, 0.74069, 0.63058
Dipole moment mu (Debye): 1.2608
Isotropic polarizability alpha (Bohr^3): 98.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1762.6898
Zero-point vibrational energy (Hartree): 0.156955
Internal energy at 0 K (Hartree): -348.692445
Internal energy at 298.15 K (Hartree): -348.682611
Enthalpy at 298.15 K (Hartree): -348.681667
Free energy at 298.15 K (Hartree): -348.72762
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -1925.6789114031
Atomization energy at 298.15 K (kcal/mol): -1936.3961376141
Atomization enthalpy at 298.15 K (kcal/mol): -1947.065045632
Atomization free energy at 298.15 K (kcal/mol): -1798.7526659731