Molecule SMILES: C#CC1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.61388, 1.00387, 0.93732
Dipole moment mu (Debye): 1.9135
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1222.9651
Zero-point vibrational energy (Hartree): 0.109622
Internal energy at 0 K (Hartree): -383.370401
Internal energy at 298.15 K (Hartree): -383.362159
Enthalpy at 298.15 K (Hartree): -383.361215
Free energy at 298.15 K (Hartree): -383.403118
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1587.6027900721
Atomization energy at 298.15 K (kcal/mol): -1595.764172126
Atomization enthalpy at 298.15 K (kcal/mol): -1604.061096124
Atomization free energy at 298.15 K (kcal/mol): -1485.620027392