Molecule SMILES: Cc1cccnc1O
Rotational constants A, B, C (GHz): 3.30645, 2.30892, 1.37098
Dipole moment mu (Debye): 0.9766
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 863.281
Zero-point vibrational energy (Hartree): 0.121061
Internal energy at 0 K (Hartree): -362.743721
Internal energy at 298.15 K (Hartree): -362.736874
Enthalpy at 298.15 K (Hartree): -362.73593
Free energy at 298.15 K (Hartree): -362.774607
Heat capacity at 298.15 K (cal/mol K): 26.183
Atomization energy at 0 K (kcal/mol): -1576.765709642
Atomization energy at 298.15 K (kcal/mol): -1585.8012117331
Atomization enthalpy at 298.15 K (kcal/mol): -1594.09876324
Atomization free energy at 298.15 K (kcal/mol): -1475.7675085831