Molecule SMILES: CCC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.09136, 1.33564, 0.98781
Dipole moment mu (Debye): 0.6011
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1336.6694
Zero-point vibrational energy (Hartree): 0.205931
Internal energy at 0 K (Hartree): -351.146094
Internal energy at 298.15 K (Hartree): -351.136267
Enthalpy at 298.15 K (Hartree): -351.135323
Free energy at 298.15 K (Hartree): -351.181022
Heat capacity at 298.15 K (cal/mol K): 36.992
Atomization energy at 0 K (kcal/mol): -2209.662501916
Atomization energy at 298.15 K (kcal/mol): -2223.9383316661
Atomization enthalpy at 298.15 K (kcal/mol): -2236.979223704
Atomization free energy at 298.15 K (kcal/mol): -2055.839338219