Molecule SMILES: CC#CCC1CCCC1
Rotational constants A, B, C (GHz): 4.15445, 0.69738, 0.62387
Dipole moment mu (Debye): 0.1915
Isotropic polarizability alpha (Bohr^3): 94.34
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1870.6519
Zero-point vibrational energy (Hartree): 0.205956
Internal energy at 0 K (Hartree): -351.15681
Internal energy at 298.15 K (Hartree): -351.14642
Enthalpy at 298.15 K (Hartree): -351.145476
Free energy at 298.15 K (Hartree): -351.195542
Heat capacity at 298.15 K (cal/mol K): 36.496
Atomization energy at 0 K (kcal/mol): -2216.3868883601
Atomization energy at 298.15 K (kcal/mol): -2230.3094305431
Atomization enthalpy at 298.15 K (kcal/mol): -2243.350322581
Atomization free energy at 298.15 K (kcal/mol): -2064.950768899