Molecule SMILES: C#Cc1coc(n1)C#N
Rotational constants A, B, C (GHz): 6.22076, 0.95306, 0.82645
Dipole moment mu (Debye): 4.6532
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1253.8111
Zero-point vibrational energy (Hartree): 0.065879
Internal energy at 0 K (Hartree): -414.409029
Internal energy at 298.15 K (Hartree): -414.40178
Enthalpy at 298.15 K (Hartree): -414.400836
Free energy at 298.15 K (Hartree): -414.441034
Heat capacity at 298.15 K (cal/mol K): 26.233
Atomization energy at 0 K (kcal/mol): -1314.97648495
Atomization energy at 298.15 K (kcal/mol): -1320.205517447
Atomization enthalpy at 298.15 K (kcal/mol): -1326.1304574251
Atomization free energy at 298.15 K (kcal/mol): -1238.672645568