Molecule SMILES: CC#CCC1COC1C
Rotational constants A, B, C (GHz): 4.12057, 0.71505, 0.64228
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1797.3307
Zero-point vibrational energy (Hartree): 0.180431
Internal energy at 0 K (Hartree): -387.053747
Internal energy at 298.15 K (Hartree): -387.04322
Enthalpy at 298.15 K (Hartree): -387.042275
Free energy at 298.15 K (Hartree): -387.091906
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -2015.3806954441
Atomization energy at 298.15 K (kcal/mol): -2027.4395358971
Atomization enthalpy at 298.15 K (kcal/mol): -2039.293808416
Atomization free energy at 298.15 K (kcal/mol): -1876.6999514261