Molecule SMILES: Cc1c(nc(o1)O)NC
Rotational constants A, B, C (GHz): 2.31707, 1.43035, 0.90357
Dipole moment mu (Debye): 2.6537
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1267.3891
Zero-point vibrational energy (Hartree): 0.135524
Internal energy at 0 K (Hartree): -455.178465
Internal energy at 298.15 K (Hartree): -455.16915
Enthalpy at 298.15 K (Hartree): -455.168206
Free energy at 298.15 K (Hartree): -455.212924
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1660.1007873691
Atomization energy at 298.15 K (kcal/mol): -1669.364075227
Atomization enthalpy at 298.15 K (kcal/mol): -1678.846991235
Atomization free energy at 298.15 K (kcal/mol): -1544.967946085