Molecule SMILES: OCC1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.29691, 1.38676, 1.04901
Dipole moment mu (Debye): 0.7973
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1196.1504
Zero-point vibrational energy (Hartree): 0.158336
Internal energy at 0 K (Hartree): -385.816219
Internal energy at 298.15 K (Hartree): -385.807297
Enthalpy at 298.15 K (Hartree): -385.806353
Free energy at 298.15 K (Hartree): -385.849842
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1866.672357606
Atomization energy at 298.15 K (kcal/mol): -1877.9612445161
Atomization enthalpy at 298.15 K (kcal/mol): -1888.630152534
Atomization free energy at 298.15 K (kcal/mol): -1738.516194536