Molecule SMILES: COc1nc(on1)CN
Rotational constants A, B, C (GHz): 4.99711, 0.94007, 0.80851
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1393.1846
Zero-point vibrational energy (Hartree): 0.124822
Internal energy at 0 K (Hartree): -471.19187
Internal energy at 298.15 K (Hartree): -471.183102
Enthalpy at 298.15 K (Hartree): -471.182158
Free energy at 298.15 K (Hartree): -471.226181
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1519.90837417
Atomization energy at 298.15 K (kcal/mol): -1528.625729198
Atomization enthalpy at 298.15 K (kcal/mol): -1537.515649201
Atomization free energy at 298.15 K (kcal/mol): -1411.060035521