Molecule SMILES: C#CC1OC11CCOC1
Rotational constants A, B, C (GHz): 3.72022, 1.11436, 0.96655
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1217.1417
Zero-point vibrational energy (Hartree): 0.134864
Internal energy at 0 K (Hartree): -421.770382
Internal energy at 298.15 K (Hartree): -421.762128
Enthalpy at 298.15 K (Hartree): -421.761184
Free energy at 298.15 K (Hartree): -421.803708
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1701.5759947241
Atomization energy at 298.15 K (kcal/mol): -1711.5063246491
Atomization enthalpy at 298.15 K (kcal/mol): -1720.989240657
Atomization free energy at 298.15 K (kcal/mol): -1586.348399581