Molecule SMILES: Cn1cc(nn1)C#C
Rotational constants A, B, C (GHz): 7.54065, 1.31096, 1.12478
Dipole moment mu (Debye): 4.6166
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1001.6044
Zero-point vibrational energy (Hartree): 0.095603
Internal energy at 0 K (Hartree): -357.611831
Internal energy at 298.15 K (Hartree): -357.604548
Enthalpy at 298.15 K (Hartree): -357.603604
Free energy at 298.15 K (Hartree): -357.643666
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1333.471057707
Atomization energy at 298.15 K (kcal/mol): -1340.455232877
Atomization enthalpy at 298.15 K (kcal/mol): -1347.566792374
Atomization free energy at 298.15 K (kcal/mol): -1246.079134295