Molecule SMILES: CCC1(C)OC1C#CC
Rotational constants A, B, C (GHz): 2.81911, 0.86787, 0.74441
Dipole moment mu (Debye): 1.9427
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1645.979
Zero-point vibrational energy (Hartree): 0.178763
Internal energy at 0 K (Hartree): -387.061488
Internal energy at 298.15 K (Hartree): -387.050499
Enthalpy at 298.15 K (Hartree): -387.049555
Free energy at 298.15 K (Hartree): -387.098847
Heat capacity at 298.15 K (cal/mol K): 38.518
Atomization energy at 0 K (kcal/mol): -2020.238242613
Atomization energy at 298.15 K (kcal/mol): -2032.0071739081
Atomization enthalpy at 298.15 K (kcal/mol): -2043.862073936
Atomization free energy at 298.15 K (kcal/mol): -1881.055491395