Molecule SMILES: C#CC1=CC(OC1)C#N
Rotational constants A, B, C (GHz): 4.07703, 0.98903, 0.87809
Dipole moment mu (Debye): 4.3087
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1270.6269
Zero-point vibrational energy (Hartree): 0.100101
Internal energy at 0 K (Hartree): -399.525662
Internal energy at 298.15 K (Hartree): -399.517511
Enthalpy at 298.15 K (Hartree): -399.516566
Free energy at 298.15 K (Hartree): -399.558974
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1536.4262935771
Atomization energy at 298.15 K (kcal/mol): -1543.7555986971
Atomization enthalpy at 298.15 K (kcal/mol): -1551.458899181
Atomization free energy at 298.15 K (kcal/mol): -1441.194272719