Molecule SMILES: CC1(O)COC(C1)C#C
Rotational constants A, B, C (GHz): 3.27007, 1.1116, 1.03236
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1232.8153
Zero-point vibrational energy (Hartree): 0.157346
Internal energy at 0 K (Hartree): -422.993398
Internal energy at 298.15 K (Hartree): -422.98413
Enthalpy at 298.15 K (Hartree): -422.983186
Free energy at 298.15 K (Hartree): -423.02775
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1841.1779219541
Atomization energy at 298.15 K (kcal/mol): -1852.2490632411
Atomization enthalpy at 298.15 K (kcal/mol): -1862.917971259
Atomization free energy at 298.15 K (kcal/mol): -1713.223189273