Molecule SMILES: CCCOC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.73225, 0.8995, 0.74998
Dipole moment mu (Debye): 0.8987
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1610.6596
Zero-point vibrational energy (Hartree): 0.179229
Internal energy at 0 K (Hartree): -387.037628
Internal energy at 298.15 K (Hartree): -387.02731
Enthalpy at 298.15 K (Hartree): -387.026365
Free energy at 298.15 K (Hartree): -387.073553
Heat capacity at 298.15 K (cal/mol K): 37.766
Atomization energy at 0 K (kcal/mol): -2005.265877873
Atomization energy at 298.15 K (kcal/mol): -2017.455867707
Atomization enthalpy at 298.15 K (kcal/mol): -2029.310140226
Atomization free energy at 298.15 K (kcal/mol): -1865.183278749