Molecule SMILES: C#CC#CC12CC1OC2
Rotational constants A, B, C (GHz): 6.10141, 0.72106, 0.68472
Dipole moment mu (Debye): 0.7067
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1585.9223
Zero-point vibrational energy (Hartree): 0.110785
Internal energy at 0 K (Hartree): -383.389453
Internal energy at 298.15 K (Hartree): -383.381232
Enthalpy at 298.15 K (Hartree): -383.380288
Free energy at 298.15 K (Hartree): -383.422592
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1599.5580915401
Atomization energy at 298.15 K (kcal/mol): -1607.7326512831
Atomization enthalpy at 298.15 K (kcal/mol): -1616.029575281
Atomization free energy at 298.15 K (kcal/mol): -1497.8401376581