Molecule SMILES: C#CC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.9959, 1.69319, 1.50919
Dipole moment mu (Debye): 1.4352
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 832.7606
Zero-point vibrational energy (Hartree): 0.105719
Internal energy at 0 K (Hartree): -345.287896
Internal energy at 298.15 K (Hartree): -345.281298
Enthalpy at 298.15 K (Hartree): -345.280354
Free energy at 298.15 K (Hartree): -345.318327
Heat capacity at 298.15 K (cal/mol K): 26.347
Atomization energy at 0 K (kcal/mol): -1439.678210975
Atomization energy at 298.15 K (kcal/mol): -1447.9820375721
Atomization enthalpy at 298.15 K (kcal/mol): -1455.686593074
Atomization free energy at 298.15 K (kcal/mol): -1345.3880811261