Molecule SMILES: C#CCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 4.92701, 0.80142, 0.7298
Dipole moment mu (Debye): 2.1067
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1519.2956
Zero-point vibrational energy (Hartree): 0.132978
Internal energy at 0 K (Hartree): -384.599002
Internal energy at 298.15 K (Hartree): -384.589778
Enthalpy at 298.15 K (Hartree): -384.588834
Free energy at 298.15 K (Hartree): -384.63396
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1730.709355067
Atomization energy at 298.15 K (kcal/mol): -1740.0316287711
Atomization enthalpy at 298.15 K (kcal/mol): -1749.514544779
Atomization free energy at 298.15 K (kcal/mol): -1616.7618782841