Molecule SMILES: CNc1coc(n1)C#C
Rotational constants A, B, C (GHz): 6.55824, 0.89579, 0.79453
Dipole moment mu (Debye): 1.7669
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1387.7797
Zero-point vibrational energy (Hartree): 0.112223
Internal energy at 0 K (Hartree): -416.79794
Internal energy at 298.15 K (Hartree): -416.789489
Enthalpy at 298.15 K (Hartree): -416.788545
Free energy at 298.15 K (Hartree): -416.83113
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1558.336397821
Atomization energy at 298.15 K (kcal/mol): -1566.365375476
Atomization enthalpy at 298.15 K (kcal/mol): -1574.662299474
Atomization free energy at 298.15 K (kcal/mol): -1456.03423306