Molecule SMILES: Cc1c(c(n[nH]1)OC)N
Rotational constants A, B, C (GHz): 3.22091, 1.24278, 0.91068
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1278.2567
Zero-point vibrational energy (Hartree): 0.147842
Internal energy at 0 K (Hartree): -435.280023
Internal energy at 298.15 K (Hartree): -435.270141
Enthalpy at 298.15 K (Hartree): -435.269197
Free energy at 298.15 K (Hartree): -435.315131
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1711.558407896
Atomization energy at 298.15 K (kcal/mol): -1721.354450895
Atomization enthalpy at 298.15 K (kcal/mol): -1731.430362908
Atomization free energy at 298.15 K (kcal/mol): -1590.09525582