Molecule SMILES: OCC1OC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.55583, 1.18872, 0.90664
Dipole moment mu (Debye): 2.6313
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1255.8048
Zero-point vibrational energy (Hartree): 0.108227
Internal energy at 0 K (Hartree): -457.697689
Internal energy at 298.15 K (Hartree): -457.688261
Enthalpy at 298.15 K (Hartree): -457.687317
Free energy at 298.15 K (Hartree): -457.73244
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1519.6272501381
Atomization energy at 298.15 K (kcal/mol): -1527.0431515
Atomization enthalpy at 298.15 K (kcal/mol): -1535.340075498
Atomization free energy at 298.15 K (kcal/mol): -1418.40879342