Molecule SMILES: CC#CC1OCC1=O
Rotational constants A, B, C (GHz): 4.18041, 1.15847, 0.98259
Dipole moment mu (Debye): 1.2335
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1179.8781
Zero-point vibrational energy (Hartree): 0.104385
Internal energy at 0 K (Hartree): -382.504296
Internal energy at 298.15 K (Hartree): -382.495915
Enthalpy at 298.15 K (Hartree): -382.494971
Free energy at 298.15 K (Hartree): -382.539098
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1438.7953058121
Atomization energy at 298.15 K (kcal/mol): -1445.9796563531
Atomization enthalpy at 298.15 K (kcal/mol): -1453.684211855
Atomization free energy at 298.15 K (kcal/mol): -1346.9919941301