Molecule SMILES: Cc1nc(cn1C)OC
Rotational constants A, B, C (GHz): 3.45544, 1.13936, 0.87089
Dipole moment mu (Debye): 2.8847
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1349.4839
Zero-point vibrational energy (Hartree): 0.158644
Internal energy at 0 K (Hartree): -419.245643
Internal energy at 298.15 K (Hartree): -419.235756
Enthalpy at 298.15 K (Hartree): -419.234812
Free energy at 298.15 K (Hartree): -419.282114
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -1838.58881982
Atomization energy at 298.15 K (kcal/mol): -1849.270905527
Atomization enthalpy at 298.15 K (kcal/mol): -1859.939813545
Atomization free energy at 298.15 K (kcal/mol): -1711.603588544