Molecule SMILES: C#CC1C2CCOC12
Rotational constants A, B, C (GHz): 3.36022, 1.93055, 1.78013
Dipole moment mu (Debye): 1.5777
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 818.0226
Zero-point vibrational energy (Hartree): 0.13111
Internal energy at 0 K (Hartree): -346.55544
Internal energy at 298.15 K (Hartree): -346.548359
Enthalpy at 298.15 K (Hartree): -346.547415
Free energy at 298.15 K (Hartree): -346.586679
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1607.221858957
Atomization energy at 298.15 K (kcal/mol): -1616.9997041951
Atomization enthalpy at 298.15 K (kcal/mol): -1625.890251707
Atomization free energy at 298.15 K (kcal/mol): -1500.0677946081