Molecule SMILES: C1CC=CC#CCCO1
Rotational constants A, B, C (GHz): 2.38991, 1.70501, 1.09929
Dipole moment mu (Debye): 1.6363
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1117.2263
Zero-point vibrational energy (Hartree): 0.16072
Internal energy at 0 K (Hartree): -385.851204
Internal energy at 298.15 K (Hartree): -385.843032
Enthalpy at 298.15 K (Hartree): -385.842087
Free energy at 298.15 K (Hartree): -385.883548
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1888.6257599711
Atomization energy at 298.15 K (kcal/mol): -1900.3852786311
Atomization enthalpy at 298.15 K (kcal/mol): -1911.05355914
Atomization free energy at 298.15 K (kcal/mol): -1759.6670128901