Molecule SMILES: C#CC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 2.79365, 1.62331, 1.39686
Dipole moment mu (Debye): 1.6381
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 981.0941
Zero-point vibrational energy (Hartree): 0.136132
Internal energy at 0 K (Hartree): -384.611783
Internal energy at 298.15 K (Hartree): -384.604454
Enthalpy at 298.15 K (Hartree): -384.60351
Free energy at 298.15 K (Hartree): -384.643365
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1738.7295475961
Atomization energy at 298.15 K (kcal/mol): -1749.240950855
Atomization enthalpy at 298.15 K (kcal/mol): -1758.723866863
Atomization free energy at 298.15 K (kcal/mol): -1622.6636004291