Molecule SMILES: COCC1(CO1)C#CC
Rotational constants A, B, C (GHz): 1.87947, 1.105, 0.7536
Dipole moment mu (Debye): 2.4676
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1571.4079
Zero-point vibrational energy (Hartree): 0.155366
Internal energy at 0 K (Hartree): -422.962977
Internal energy at 298.15 K (Hartree): -422.952348
Enthalpy at 298.15 K (Hartree): -422.951404
Free energy at 298.15 K (Hartree): -423.000826
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1822.0884706651
Atomization energy at 298.15 K (kcal/mol): -1832.305572203
Atomization enthalpy at 298.15 K (kcal/mol): -1842.9744802211
Atomization free energy at 298.15 K (kcal/mol): -1696.328136957