Molecule SMILES: C#CC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.21189, 1.74239, 1.18337
Dipole moment mu (Debye): 1.6772
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1046.5783
Zero-point vibrational energy (Hartree): 0.109381
Internal energy at 0 K (Hartree): -383.369066
Internal energy at 298.15 K (Hartree): -383.360782
Enthalpy at 298.15 K (Hartree): -383.359838
Free energy at 298.15 K (Hartree): -383.401727
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1586.765065557
Atomization energy at 298.15 K (kcal/mol): -1594.900092233
Atomization enthalpy at 298.15 K (kcal/mol): -1603.197016231
Atomization free energy at 298.15 K (kcal/mol): -1484.7471623731