Molecule SMILES: Cc1nn2ccnc2o1
Rotational constants A, B, C (GHz): 5.44239, 1.37562, 1.10564
Dipole moment mu (Debye): 2.8776
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1033.4521
Zero-point vibrational energy (Hartree): 0.103377
Internal energy at 0 K (Hartree): -432.894133
Internal energy at 298.15 K (Hartree): -432.88737
Enthalpy at 298.15 K (Hartree): -432.886426
Free energy at 298.15 K (Hartree): -432.925351
Heat capacity at 298.15 K (cal/mol K): 25.556
Atomization energy at 0 K (kcal/mol): -1470.094199714
Atomization energy at 298.15 K (kcal/mol): -1478.293232308
Atomization enthalpy at 298.15 K (kcal/mol): -1485.997160301
Atomization free energy at 298.15 K (kcal/mol): -1372.931961172