Molecule SMILES: C#CC#CCC1CCO1
Rotational constants A, B, C (GHz): 6.00705, 0.6212, 0.58072
Dipole moment mu (Debye): 2.628
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1859.6921
Zero-point vibrational energy (Hartree): 0.134133
Internal energy at 0 K (Hartree): -384.615876
Internal energy at 298.15 K (Hartree): -384.606691
Enthalpy at 298.15 K (Hartree): -384.605747
Free energy at 298.15 K (Hartree): -384.651035
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1741.2979419331
Atomization energy at 298.15 K (kcal/mol): -1750.6446884881
Atomization enthalpy at 298.15 K (kcal/mol): -1760.127604496
Atomization free energy at 298.15 K (kcal/mol): -1627.4765944591