Molecule SMILES: Cn1cnc(n1)C#C
Rotational constants A, B, C (GHz): 6.78549, 1.38614, 1.15944
Dipole moment mu (Debye): 3.4406
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 977.5849
Zero-point vibrational energy (Hartree): 0.096283
Internal energy at 0 K (Hartree): -357.63508
Internal energy at 298.15 K (Hartree): -357.627876
Enthalpy at 298.15 K (Hartree): -357.626931
Free energy at 298.15 K (Hartree): -357.66673
Heat capacity at 298.15 K (cal/mol K): 25.658
Atomization energy at 0 K (kcal/mol): -1348.060014448
Atomization energy at 298.15 K (kcal/mol): -1355.093762829
Atomization enthalpy at 298.15 K (kcal/mol): -1362.204694817
Atomization free energy at 298.15 K (kcal/mol): -1260.552001871