Molecule SMILES: CC#CC1OCOC1=O
Rotational constants A, B, C (GHz): 2.86113, 1.07155, 0.89972
Dipole moment mu (Debye): 3.2802
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1316.7158
Zero-point vibrational energy (Hartree): 0.11156
Internal energy at 0 K (Hartree): -457.767982
Internal energy at 298.15 K (Hartree): -457.759175
Enthalpy at 298.15 K (Hartree): -457.75823
Free energy at 298.15 K (Hartree): -457.803866
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1563.7367402751
Atomization energy at 298.15 K (kcal/mol): -1571.5423247261
Atomization enthalpy at 298.15 K (kcal/mol): -1579.8386212151
Atomization free energy at 298.15 K (kcal/mol): -1463.2292512541