Molecule SMILES: C#CC1COC11CCC1
Rotational constants A, B, C (GHz): 2.31832, 1.57118, 1.12187
Dipole moment mu (Debye): 1.1302
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1137.9337
Zero-point vibrational energy (Hartree): 0.158333
Internal energy at 0 K (Hartree): -385.829767
Internal energy at 298.15 K (Hartree): -385.821225
Enthalpy at 298.15 K (Hartree): -385.82028
Free energy at 298.15 K (Hartree): -385.863295
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1875.1738495381
Atomization energy at 298.15 K (kcal/mol): -1886.7011898681
Atomization enthalpy at 298.15 K (kcal/mol): -1897.369470377
Atomization free energy at 298.15 K (kcal/mol): -1746.958073113