Molecule SMILES: CC#CC(C)C1CCC1
Rotational constants A, B, C (GHz): 2.75585, 0.86915, 0.69041
Dipole moment mu (Debye): 0.1917
Isotropic polarizability alpha (Bohr^3): 95.21
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1717.6139
Zero-point vibrational energy (Hartree): 0.2043
Internal energy at 0 K (Hartree): -351.130529
Internal energy at 298.15 K (Hartree): -351.119835
Enthalpy at 298.15 K (Hartree): -351.118891
Free energy at 298.15 K (Hartree): -351.168224
Heat capacity at 298.15 K (cal/mol K): 38.061
Atomization energy at 0 K (kcal/mol): -2199.8953243311
Atomization energy at 298.15 K (kcal/mol): -2213.6271037781
Atomization enthalpy at 298.15 K (kcal/mol): -2226.667995816
Atomization free energy at 298.15 K (kcal/mol): -2047.8084780371