Molecule SMILES: C#CC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 2.77245, 1.35625, 1.15251
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1138.3617
Zero-point vibrational energy (Hartree): 0.158876
Internal energy at 0 K (Hartree): -385.842041
Internal energy at 298.15 K (Hartree): -385.833503
Enthalpy at 298.15 K (Hartree): -385.832559
Free energy at 298.15 K (Hartree): -385.875897
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1882.8758950041
Atomization energy at 298.15 K (kcal/mol): -1894.4057453701
Atomization enthalpy at 298.15 K (kcal/mol): -1905.074653388
Atomization free energy at 298.15 K (kcal/mol): -1754.8659415311