Molecule SMILES: COC(CO)C(O)C#C
Rotational constants A, B, C (GHz): 2.37203, 1.11913, 0.92893
Dipole moment mu (Debye): 2.4417
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1325.6572
Zero-point vibrational energy (Hartree): 0.155803
Internal energy at 0 K (Hartree): -460.102167
Internal energy at 298.15 K (Hartree): -460.091571
Enthalpy at 298.15 K (Hartree): -460.090627
Free energy at 298.15 K (Hartree): -460.138065
Heat capacity at 298.15 K (cal/mol K): 37.864
Atomization energy at 0 K (kcal/mol): -1772.7555956121
Atomization energy at 298.15 K (kcal/mol): -1782.992777438
Atomization enthalpy at 298.15 K (kcal/mol): -1793.661685456
Atomization free energy at 298.15 K (kcal/mol): -1645.514968173