Molecule SMILES: CC#CC(C#CC)OC
Rotational constants A, B, C (GHz): 1.78753, 0.91375, 0.62551
Dipole moment mu (Debye): 1.3451
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1835.4803
Zero-point vibrational energy (Hartree): 0.15452
Internal energy at 0 K (Hartree): -385.823291
Internal energy at 298.15 K (Hartree): -385.811564
Enthalpy at 298.15 K (Hartree): -385.81062
Free energy at 298.15 K (Hartree): -385.863782
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -1871.110101254
Atomization energy at 298.15 K (kcal/mol): -1880.6388254191
Atomization enthalpy at 298.15 K (kcal/mol): -1891.307733437
Atomization free energy at 298.15 K (kcal/mol): -1747.2636699961