Molecule SMILES: CCCC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.03753, 1.19572, 0.88716
Dipole moment mu (Debye): 0.6028
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1450.7305
Zero-point vibrational energy (Hartree): 0.20419
Internal energy at 0 K (Hartree): -351.120968
Internal energy at 298.15 K (Hartree): -351.110778
Enthalpy at 298.15 K (Hartree): -351.109834
Free energy at 298.15 K (Hartree): -351.156128
Heat capacity at 298.15 K (cal/mol K): 38.386
Atomization energy at 0 K (kcal/mol): -2193.895710782
Atomization energy at 298.15 K (kcal/mol): -2207.9437547651
Atomization enthalpy at 298.15 K (kcal/mol): -2220.984646803
Atomization free energy at 298.15 K (kcal/mol): -2040.2181291731