Molecule SMILES: COc1coc(n1)C#N
Rotational constants A, B, C (GHz): 4.2689, 1.052, 0.84854
Dipole moment mu (Debye): 4.1564
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1257.8196
Zero-point vibrational energy (Hartree): 0.089539
Internal energy at 0 K (Hartree): -452.770461
Internal energy at 298.15 K (Hartree): -452.762626
Enthalpy at 298.15 K (Hartree): -452.761681
Free energy at 298.15 K (Hartree): -452.803514
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1404.7598451611
Atomization energy at 298.15 K (kcal/mol): -1411.397635363
Atomization enthalpy at 298.15 K (kcal/mol): -1418.507939842
Atomization free energy at 298.15 K (kcal/mol): -1315.486649767