Molecule SMILES: C#CC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 5.28668, 1.27792, 1.27315
Dipole moment mu (Debye): 0.8527
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 988.768
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -383.37046
Internal energy at 298.15 K (Hartree): -383.364015
Enthalpy at 298.15 K (Hartree): -383.363071
Free energy at 298.15 K (Hartree): -383.401124
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1587.639813103
Atomization energy at 298.15 K (kcal/mol): -1596.9288288301
Atomization enthalpy at 298.15 K (kcal/mol): -1605.225752828
Atomization free energy at 298.15 K (kcal/mol): -1484.3687744461