Molecule SMILES: C#CC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.37781, 2.32056, 1.42709
Dipole moment mu (Debye): 1.8669
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 890.6161
Zero-point vibrational energy (Hartree): 0.10422
Internal energy at 0 K (Hartree): -345.302452
Internal energy at 298.15 K (Hartree): -345.294428
Enthalpy at 298.15 K (Hartree): -345.293484
Free energy at 298.15 K (Hartree): -345.335291
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1448.8122319791
Atomization energy at 298.15 K (kcal/mol): -1456.221230742
Atomization enthalpy at 298.15 K (kcal/mol): -1463.925786244
Atomization free energy at 298.15 K (kcal/mol): -1356.033143802