Molecule SMILES: C#CC1COC1C#C
Rotational constants A, B, C (GHz): 2.54594, 2.1811, 1.31161
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 910.6805
Zero-point vibrational energy (Hartree): 0.104767
Internal energy at 0 K (Hartree): -345.304554
Internal energy at 298.15 K (Hartree): -345.296642
Enthalpy at 298.15 K (Hartree): -345.295697
Free energy at 298.15 K (Hartree): -345.337279
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1450.131255897
Atomization energy at 298.15 K (kcal/mol): -1457.6105356681
Atomization enthalpy at 298.15 K (kcal/mol): -1465.314463661
Atomization free energy at 298.15 K (kcal/mol): -1357.2806316941