Molecule SMILES: CC12OC3(C#C)C1OC23
Rotational constants A, B, C (GHz): 3.79769, 1.3751, 1.14358
Dipole moment mu (Debye): 0.5022
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1056.4307
Zero-point vibrational energy (Hartree): 0.108916
Internal energy at 0 K (Hartree): -420.479465
Internal energy at 298.15 K (Hartree): -420.471653
Enthalpy at 298.15 K (Hartree): -420.470709
Free energy at 298.15 K (Hartree): -420.511501
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1519.3655788851
Atomization energy at 298.15 K (kcal/mol): -1527.7961623001
Atomization enthalpy at 298.15 K (kcal/mol): -1536.093086298
Atomization free energy at 298.15 K (kcal/mol): -1416.699458904