Molecule SMILES: Cc1nc2c(o1)non2
Rotational constants A, B, C (GHz): 5.43269, 1.35719, 1.09329
Dipole moment mu (Debye): 4.7847
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1007.0762
Zero-point vibrational energy (Hartree): 0.078294
Internal energy at 0 K (Hartree): -468.763045
Internal energy at 298.15 K (Hartree): -468.756536
Enthalpy at 298.15 K (Hartree): -468.755592
Free energy at 298.15 K (Hartree): -468.794176
Heat capacity at 298.15 K (cal/mol K): 24.162
Atomization energy at 0 K (kcal/mol): -1251.502067073
Atomization energy at 298.15 K (kcal/mol): -1258.082753956
Atomization enthalpy at 298.15 K (kcal/mol): -1264.600689939
Atomization free energy at 298.15 K (kcal/mol): -1167.400173348