Molecule SMILES: CC(C#C)C1(C)COC1
Rotational constants A, B, C (GHz): 2.41677, 1.24534, 1.10448
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1232.8849
Zero-point vibrational energy (Hartree): 0.180015
Internal energy at 0 K (Hartree): -387.039187
Internal energy at 298.15 K (Hartree): -387.029176
Enthalpy at 298.15 K (Hartree): -387.028232
Free energy at 298.15 K (Hartree): -387.074237
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -2006.2441644041
Atomization energy at 298.15 K (kcal/mol): -2018.6267995011
Atomization enthalpy at 298.15 K (kcal/mol): -2030.481699529
Atomization free energy at 298.15 K (kcal/mol): -1865.6124949051