Molecule SMILES: C#Cc1coc(n1)CN
Rotational constants A, B, C (GHz): 3.97529, 1.00224, 0.80772
Dipole moment mu (Debye): 1.4776
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1353.8103
Zero-point vibrational energy (Hartree): 0.112858
Internal energy at 0 K (Hartree): -416.801553
Internal energy at 298.15 K (Hartree): -416.79309
Enthalpy at 298.15 K (Hartree): -416.792146
Free energy at 298.15 K (Hartree): -416.835286
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1560.603587838
Atomization energy at 298.15 K (kcal/mol): -1568.625035385
Atomization enthalpy at 298.15 K (kcal/mol): -1576.921959383
Atomization free energy at 298.15 K (kcal/mol): -1458.642160464