Molecule SMILES: CC1(O)C2OC(C#C)C12
Rotational constants A, B, C (GHz): 3.02814, 1.31473, 1.12418
Dipole moment mu (Debye): 0.7512
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1112.755
Zero-point vibrational energy (Hartree): 0.132823
Internal energy at 0 K (Hartree): -421.734764
Internal energy at 298.15 K (Hartree): -421.726032
Enthalpy at 298.15 K (Hartree): -421.725088
Free energy at 298.15 K (Hartree): -421.767669
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1679.225379162
Atomization energy at 298.15 K (kcal/mol): -1688.855759785
Atomization enthalpy at 298.15 K (kcal/mol): -1698.338675793
Atomization free energy at 298.15 K (kcal/mol): -1563.73360273