Molecule SMILES: COc1[nH]cc(n1)C#N
Rotational constants A, B, C (GHz): 4.11657, 1.04566, 0.83826
Dipole moment mu (Debye): 6.548
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1282.6866
Zero-point vibrational energy (Hartree): 0.102522
Internal energy at 0 K (Hartree): -432.917531
Internal energy at 298.15 K (Hartree): -432.909509
Enthalpy at 298.15 K (Hartree): -432.908565
Free energy at 298.15 K (Hartree): -432.950529
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1484.776655296
Atomization energy at 298.15 K (kcal/mol): -1492.185654059
Atomization enthalpy at 298.15 K (kcal/mol): -1499.889582052
Atomization free energy at 298.15 K (kcal/mol): -1388.731382774