Molecule SMILES: Cc1c([nH]c(n1)OC)N
Rotational constants A, B, C (GHz): 3.28241, 1.15125, 0.86547
Dipole moment mu (Debye): 1.3595
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1333.5734
Zero-point vibrational energy (Hartree): 0.147756
Internal energy at 0 K (Hartree): -435.303262
Internal energy at 298.15 K (Hartree): -435.293492
Enthalpy at 298.15 K (Hartree): -435.292547
Free energy at 298.15 K (Hartree): -435.338114
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -1726.1410895471
Atomization energy at 298.15 K (kcal/mol): -1736.0074135541
Atomization enthalpy at 298.15 K (kcal/mol): -1746.082698058
Atomization free energy at 298.15 K (kcal/mol): -1604.5172951671