Molecule SMILES: CNc1cnc(nc1)O
Rotational constants A, B, C (GHz): 5.0759, 1.02389, 0.85871
Dipole moment mu (Debye): 3.9513
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1295.5391
Zero-point vibrational energy (Hartree): 0.126613
Internal energy at 0 K (Hartree): -434.12309
Internal energy at 298.15 K (Hartree): -434.115153
Enthalpy at 298.15 K (Hartree): -434.114209
Free energy at 298.15 K (Hartree): -434.155665
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1613.424157913
Atomization energy at 298.15 K (kcal/mol): -1622.6636004291
Atomization enthalpy at 298.15 K (kcal/mol): -1631.553520432
Atomization free energy at 298.15 K (kcal/mol): -1503.742487312