Molecule SMILES: C#CC1(C=CCO1)C#C
Rotational constants A, B, C (GHz): 2.17023, 1.66857, 1.22096
Dipole moment mu (Debye): 1.8205
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1061.6498
Zero-point vibrational energy (Hartree): 0.109569
Internal energy at 0 K (Hartree): -383.405413
Internal energy at 298.15 K (Hartree): -383.396855
Enthalpy at 298.15 K (Hartree): -383.395911
Free energy at 298.15 K (Hartree): -383.438774
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1609.5731351801
Atomization energy at 298.15 K (kcal/mol): -1617.53622439
Atomization enthalpy at 298.15 K (kcal/mol): -1625.833148388
Atomization free energy at 298.15 K (kcal/mol): -1507.994488296