Molecule SMILES: CNc1ncc(cn1)O
Rotational constants A, B, C (GHz): 5.08083, 1.03619, 0.86612
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1288.352
Zero-point vibrational energy (Hartree): 0.125724
Internal energy at 0 K (Hartree): -434.123588
Internal energy at 298.15 K (Hartree): -434.115169
Enthalpy at 298.15 K (Hartree): -434.114225
Free energy at 298.15 K (Hartree): -434.15683
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1613.736657395
Atomization energy at 298.15 K (kcal/mol): -1622.673640573
Atomization enthalpy at 298.15 K (kcal/mol): -1631.563560576
Atomization free energy at 298.15 K (kcal/mol): -1504.473535297