Molecule SMILES: CC#CC1OC1(C)CO
Rotational constants A, B, C (GHz): 4.90892, 0.71612, 0.67914
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1700.8287
Zero-point vibrational energy (Hartree): 0.155605
Internal energy at 0 K (Hartree): -422.983824
Internal energy at 298.15 K (Hartree): -422.973164
Enthalpy at 298.15 K (Hartree): -422.97222
Free energy at 298.15 K (Hartree): -423.021117
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -1835.1701507881
Atomization energy at 298.15 K (kcal/mol): -1845.367799547
Atomization enthalpy at 298.15 K (kcal/mol): -1856.036707565
Atomization free energy at 298.15 K (kcal/mol): -1709.060922076