Molecule SMILES: Cc1c(nc(o1)NC)N
Rotational constants A, B, C (GHz): 3.24167, 1.15719, 0.86454
Dipole moment mu (Debye): 1.9242
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1343.3769
Zero-point vibrational energy (Hartree): 0.147846
Internal energy at 0 K (Hartree): -435.306046
Internal energy at 298.15 K (Hartree): -435.296317
Enthalpy at 298.15 K (Hartree): -435.295373
Free energy at 298.15 K (Hartree): -435.340668
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1727.888074603
Atomization energy at 298.15 K (kcal/mol): -1737.780126479
Atomization enthalpy at 298.15 K (kcal/mol): -1747.856038492
Atomization free energy at 298.15 K (kcal/mol): -1606.119953153