Molecule SMILES: CC#CC1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.43851, 0.92881, 0.85397
Dipole moment mu (Debye): 3.5822
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1385.7062
Zero-point vibrational energy (Hartree): 0.111211
Internal energy at 0 K (Hartree): -457.769936
Internal energy at 298.15 K (Hartree): -457.761173
Enthalpy at 298.15 K (Hartree): -457.760229
Free energy at 298.15 K (Hartree): -457.805636
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1564.9628928611
Atomization energy at 298.15 K (kcal/mol): -1572.796087708
Atomization enthalpy at 298.15 K (kcal/mol): -1581.093011706
Atomization free energy at 298.15 K (kcal/mol): -1464.339942184