Molecule SMILES: C#CC1COC(=O)OC1
Rotational constants A, B, C (GHz): 5.0069, 1.02192, 0.87579
Dipole moment mu (Debye): 5.3344
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1238.9538
Zero-point vibrational energy (Hartree): 0.112492
Internal energy at 0 K (Hartree): -457.768618
Internal energy at 298.15 K (Hartree): -457.760536
Enthalpy at 298.15 K (Hartree): -457.759592
Free energy at 298.15 K (Hartree): -457.801848
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1564.1358359991
Atomization energy at 298.15 K (kcal/mol): -1572.396364475
Atomization enthalpy at 298.15 K (kcal/mol): -1580.693288473
Atomization free energy at 298.15 K (kcal/mol): -1461.962938092