Molecule SMILES: CCOc1nccn1C
Rotational constants A, B, C (GHz): 3.26576, 1.12939, 0.85263
Dipole moment mu (Debye): 2.4848
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1371.7289
Zero-point vibrational energy (Hartree): 0.159536
Internal energy at 0 K (Hartree): -419.247622
Internal energy at 298.15 K (Hartree): -419.238157
Enthalpy at 298.15 K (Hartree): -419.237213
Free energy at 298.15 K (Hartree): -419.28324
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1839.830660131
Atomization energy at 298.15 K (kcal/mol): -1850.777554636
Atomization enthalpy at 298.15 K (kcal/mol): -1861.446462654
Atomization free energy at 298.15 K (kcal/mol): -1712.310163678