Molecule SMILES: C#CC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 4.01925, 1.3973, 1.23825
Dipole moment mu (Debye): 1.1504
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1016.8254
Zero-point vibrational energy (Hartree): 0.136203
Internal energy at 0 K (Hartree): -384.60693
Internal energy at 298.15 K (Hartree): -384.599843
Enthalpy at 298.15 K (Hartree): -384.598899
Free energy at 298.15 K (Hartree): -384.638135
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1735.684246419
Atomization energy at 298.15 K (kcal/mol): -1746.3475068561
Atomization enthalpy at 298.15 K (kcal/mol): -1755.830422864
Atomization free energy at 298.15 K (kcal/mol): -1619.381728359