Molecule SMILES: C#CC#Cc1ccno1
Rotational constants A, B, C (GHz): 9.72857, 0.68746, 0.64208
Dipole moment mu (Debye): 2.9493
Isotropic polarizability alpha (Bohr^3): 94.56
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1600.8293
Zero-point vibrational energy (Hartree): 0.077013
Internal energy at 0 K (Hartree): -398.289301
Internal energy at 298.15 K (Hartree): -398.281769
Enthalpy at 298.15 K (Hartree): -398.280825
Free energy at 298.15 K (Hartree): -398.321924
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1388.4502587421
Atomization energy at 298.15 K (kcal/mol): -1394.3908864451
Atomization enthalpy at 298.15 K (kcal/mol): -1400.908822428
Atomization free energy at 298.15 K (kcal/mol): -1306.1568459551