Molecule SMILES: CC#CC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.02522, 1.06984, 0.7296
Dipole moment mu (Debye): 0.7887
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1582.7953
Zero-point vibrational energy (Hartree): 0.156209
Internal energy at 0 K (Hartree): -348.678189
Internal energy at 298.15 K (Hartree): -348.667848
Enthalpy at 298.15 K (Hartree): -348.666903
Free energy at 298.15 K (Hartree): -348.715178
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1916.733143099
Atomization energy at 298.15 K (kcal/mol): -1927.1322222471
Atomization enthalpy at 298.15 K (kcal/mol): -1937.800502756
Atomization free energy at 298.15 K (kcal/mol): -1790.945198995