Molecule SMILES: c1cn2cc(nc2[nH]1)O
Rotational constants A, B, C (GHz): 5.36898, 1.32645, 1.06366
Dipole moment mu (Debye): 3.5045
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1036.4899
Zero-point vibrational energy (Hartree): 0.104085
Internal energy at 0 K (Hartree): -432.91364
Internal energy at 298.15 K (Hartree): -432.906773
Enthalpy at 298.15 K (Hartree): -432.905829
Free energy at 298.15 K (Hartree): -432.94452
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1482.335017777
Atomization energy at 298.15 K (kcal/mol): -1490.468789435
Atomization enthalpy at 298.15 K (kcal/mol): -1498.172717428
Atomization free energy at 298.15 K (kcal/mol): -1384.9606811931