Molecule SMILES: Cc1cncc(c1C)O
Rotational constants A, B, C (GHz): 2.26747, 1.79036, 1.01305
Dipole moment mu (Debye): 3.9793
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1153.3855
Zero-point vibrational energy (Hartree): 0.148019
Internal energy at 0 K (Hartree): -402.020226
Internal energy at 298.15 K (Hartree): -402.011501
Enthalpy at 298.15 K (Hartree): -402.010557
Free energy at 298.15 K (Hartree): -402.05346
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1846.084414825
Atomization energy at 298.15 K (kcal/mol): -1856.6077407551
Atomization enthalpy at 298.15 K (kcal/mol): -1866.683652768
Atomization free energy at 298.15 K (kcal/mol): -1724.061524721