Molecule SMILES: C#CC1(OC2CC12)C#C
Rotational constants A, B, C (GHz): 2.26553, 1.77826, 1.19874
Dipole moment mu (Debye): 1.8046
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1038.9639
Zero-point vibrational energy (Hartree): 0.109234
Internal energy at 0 K (Hartree): -383.360755
Internal energy at 298.15 K (Hartree): -383.352531
Enthalpy at 298.15 K (Hartree): -383.351587
Free energy at 298.15 K (Hartree): -383.393277
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1581.549838258
Atomization energy at 298.15 K (kcal/mol): -1589.722515474
Atomization enthalpy at 298.15 K (kcal/mol): -1598.019439472
Atomization free energy at 298.15 K (kcal/mol): -1479.444711323