Molecule SMILES: Cc1c(ncn1C)OC
Rotational constants A, B, C (GHz): 3.25229, 1.2532, 0.92029
Dipole moment mu (Debye): 2.8556
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1286.5385
Zero-point vibrational energy (Hartree): 0.158955
Internal energy at 0 K (Hartree): -419.244295
Internal energy at 298.15 K (Hartree): -419.234554
Enthalpy at 298.15 K (Hartree): -419.23361
Free energy at 298.15 K (Hartree): -419.279316
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1837.7429376881
Atomization energy at 298.15 K (kcal/mol): -1848.5166397091
Atomization enthalpy at 298.15 K (kcal/mol): -1859.185547727
Atomization free energy at 298.15 K (kcal/mol): -1709.8478183621