Molecule SMILES: C#CCC#CC1CCO1
Rotational constants A, B, C (GHz): 4.28504, 0.65533, 0.60801
Dipole moment mu (Debye): 1.4503
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1818.2287
Zero-point vibrational energy (Hartree): 0.133845
Internal energy at 0 K (Hartree): -384.598281
Internal energy at 298.15 K (Hartree): -384.588811
Enthalpy at 298.15 K (Hartree): -384.587866
Free energy at 298.15 K (Hartree): -384.635165
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1730.256921078
Atomization energy at 298.15 K (kcal/mol): -1739.4248275681
Atomization enthalpy at 298.15 K (kcal/mol): -1748.907116067
Atomization free energy at 298.15 K (kcal/mol): -1617.518026629