Molecule SMILES: C#CC1CCC2OCC12
Rotational constants A, B, C (GHz): 2.9946, 1.41616, 1.12564
Dipole moment mu (Debye): 1.4913
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1112.7681
Zero-point vibrational energy (Hartree): 0.160407
Internal energy at 0 K (Hartree): -385.854576
Internal energy at 298.15 K (Hartree): -385.846675
Enthalpy at 298.15 K (Hartree): -385.845731
Free energy at 298.15 K (Hartree): -385.887006
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1890.7417203191
Atomization energy at 298.15 K (kcal/mol): -1902.6712939181
Atomization enthalpy at 298.15 K (kcal/mol): -1913.340201936
Atomization free energy at 298.15 K (kcal/mol): -1761.8369390121