Molecule SMILES: CCC1(COC1)C#CC
Rotational constants A, B, C (GHz): 2.13098, 1.10348, 0.84132
Dipole moment mu (Debye): 2.0735
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1482.1173
Zero-point vibrational energy (Hartree): 0.180331
Internal energy at 0 K (Hartree): -387.050576
Internal energy at 298.15 K (Hartree): -387.040039
Enthalpy at 298.15 K (Hartree): -387.039095
Free energy at 298.15 K (Hartree): -387.08885
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -2013.390864405
Atomization energy at 298.15 K (kcal/mol): -2025.443429768
Atomization enthalpy at 298.15 K (kcal/mol): -2037.298329796
Atomization free energy at 298.15 K (kcal/mol): -1874.782283922