Molecule SMILES: Cc1nc(nc(n1)O)C
Rotational constants A, B, C (GHz): 1.98538, 1.92032, 0.98803
Dipole moment mu (Debye): 1.4672
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1165.2185
Zero-point vibrational energy (Hartree): 0.124588
Internal energy at 0 K (Hartree): -434.158992
Internal energy at 298.15 K (Hartree): -434.150339
Enthalpy at 298.15 K (Hartree): -434.149395
Free energy at 298.15 K (Hartree): -434.194385
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1635.952986031
Atomization energy at 298.15 K (kcal/mol): -1644.743132103
Atomization enthalpy at 298.15 K (kcal/mol): -1653.6330521061
Atomization free energy at 298.15 K (kcal/mol): -1528.039635792