Molecule SMILES: C#CC1OCCC11CO1
Rotational constants A, B, C (GHz): 2.22261, 1.70892, 1.19257
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1065.9998
Zero-point vibrational energy (Hartree): 0.134998
Internal energy at 0 K (Hartree): -421.766628
Internal energy at 298.15 K (Hartree): -421.758417
Enthalpy at 298.15 K (Hartree): -421.757473
Free energy at 298.15 K (Hartree): -421.799954
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1699.2203259381
Atomization energy at 298.15 K (kcal/mol): -1709.17763875
Atomization enthalpy at 298.15 K (kcal/mol): -1718.660554758
Atomization free energy at 298.15 K (kcal/mol): -1583.992730795