Molecule SMILES: C#CC#Cc1cnno1
Rotational constants A, B, C (GHz): 10.27535, 0.68309, 0.64051
Dipole moment mu (Debye): 4.0987
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1580.5616
Zero-point vibrational energy (Hartree): 0.064912
Internal energy at 0 K (Hartree): -414.328848
Internal energy at 298.15 K (Hartree): -414.321481
Enthalpy at 298.15 K (Hartree): -414.320537
Free energy at 298.15 K (Hartree): -414.361341
Heat capacity at 298.15 K (cal/mol K): 26.464
Atomization energy at 0 K (kcal/mol): -1264.662185821
Atomization energy at 298.15 K (kcal/mol): -1269.8171722561
Atomization enthalpy at 298.15 K (kcal/mol): -1275.742112234
Atomization free energy at 298.15 K (kcal/mol): -1188.6645708311