Molecule SMILES: N#CC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 3.99902, 1.05976, 0.91306
Dipole moment mu (Debye): 4.038
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.3052
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1188.1387
Zero-point vibrational energy (Hartree): 0.078409
Internal energy at 0 K (Hartree): -431.686754
Internal energy at 298.15 K (Hartree): -431.679182
Enthalpy at 298.15 K (Hartree): -431.678238
Free energy at 298.15 K (Hartree): -431.71985
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1340.304630717
Atomization energy at 298.15 K (kcal/mol): -1346.2189030421
Atomization enthalpy at 298.15 K (kcal/mol): -1352.7368390251
Atomization free energy at 298.15 K (kcal/mol): -1257.691815849