Molecule SMILES: CC12C3OC(C13)C2C#C
Rotational constants A, B, C (GHz): 2.57446, 1.71962, 1.28076
Dipole moment mu (Debye): 2.0857
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1019.1766
Zero-point vibrational energy (Hartree): 0.134416
Internal energy at 0 K (Hartree): -384.587647
Internal energy at 298.15 K (Hartree): -384.579762
Enthalpy at 298.15 K (Hartree): -384.578818
Free energy at 298.15 K (Hartree): -384.619794
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1723.5839903721
Atomization energy at 298.15 K (kcal/mol): -1733.746498627
Atomization enthalpy at 298.15 K (kcal/mol): -1743.229414635
Atomization free energy at 298.15 K (kcal/mol): -1607.87258579