Molecule SMILES: C#CC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.77409, 1.57324, 1.37511
Dipole moment mu (Debye): 0.8391
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 957.5213
Zero-point vibrational energy (Hartree): 0.136624
Internal energy at 0 K (Hartree): -347.44702
Internal energy at 298.15 K (Hartree): -347.440331
Enthalpy at 298.15 K (Hartree): -347.439387
Free energy at 298.15 K (Hartree): -347.47776
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1772.0151349921
Atomization energy at 298.15 K (kcal/mol): -1782.9287715201
Atomization enthalpy at 298.15 K (kcal/mol): -1792.411687528
Atomization free energy at 298.15 K (kcal/mol): -1655.676848919