Molecule SMILES: COC(COC=O)C#C
Rotational constants A, B, C (GHz): 3.03818, 0.94332, 0.75447
Dipole moment mu (Debye): 4.3587
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1455.1136
Zero-point vibrational energy (Hartree): 0.132198
Internal energy at 0 K (Hartree): -458.931734
Internal energy at 298.15 K (Hartree): -458.921698
Enthalpy at 298.15 K (Hartree): -458.920754
Free energy at 298.15 K (Hartree): -458.967608
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1666.1499741291
Atomization energy at 298.15 K (kcal/mol): -1674.961455507
Atomization enthalpy at 298.15 K (kcal/mol): -1684.4443715151
Atomization free energy at 298.15 K (kcal/mol): -1552.265248246