Molecule SMILES: C#CCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.56291, 1.0108, 0.94099
Dipole moment mu (Debye): 2.3135
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1252.8881
Zero-point vibrational energy (Hartree): 0.134161
Internal energy at 0 K (Hartree): -384.562756
Internal energy at 298.15 K (Hartree): -384.554788
Enthalpy at 298.15 K (Hartree): -384.553844
Free energy at 298.15 K (Hartree): -384.596339
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1707.964663853
Atomization energy at 298.15 K (kcal/mol): -1718.0750888611
Atomization enthalpy at 298.15 K (kcal/mol): -1727.558004869
Atomization free energy at 298.15 K (kcal/mol): -1593.1543621951