Molecule SMILES: Cc1c(nc(o1)N)NC
Rotational constants A, B, C (GHz): 2.30189, 1.43106, 0.90354
Dipole moment mu (Debye): 0.8633
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1289.5262
Zero-point vibrational energy (Hartree): 0.147986
Internal energy at 0 K (Hartree): -435.303592
Internal energy at 298.15 K (Hartree): -435.294034
Enthalpy at 298.15 K (Hartree): -435.29309
Free energy at 298.15 K (Hartree): -435.338179
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1726.348167517
Atomization energy at 298.15 K (kcal/mol): -1736.3475234321
Atomization enthalpy at 298.15 K (kcal/mol): -1746.423435445
Atomization free energy at 298.15 K (kcal/mol): -1604.558083252