Molecule SMILES: CC#CC(C)C1CC1
Rotational constants A, B, C (GHz): 3.53751, 1.08084, 0.87101
Dipole moment mu (Debye): 0.1872
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1381.2442
Zero-point vibrational energy (Hartree): 0.175225
Internal energy at 0 K (Hartree): -311.838715
Internal energy at 298.15 K (Hartree): -311.828991
Enthalpy at 298.15 K (Hartree): -311.828047
Free energy at 298.15 K (Hartree): -311.8746
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1920.970083867
Atomization energy at 298.15 K (kcal/mol): -1932.644261303
Atomization enthalpy at 298.15 K (kcal/mol): -1943.906792835
Atomization free energy at 298.15 K (kcal/mol): -1790.24552646