Molecule SMILES: CNc1ccc(cn1)O
Rotational constants A, B, C (GHz): 5.01278, 0.9941, 0.83633
Dipole moment mu (Debye): 2.809
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1340.942
Zero-point vibrational energy (Hartree): 0.137484
Internal energy at 0 K (Hartree): -418.065944
Internal energy at 298.15 K (Hartree): -418.057571
Enthalpy at 298.15 K (Hartree): -418.056627
Free energy at 298.15 K (Hartree): -418.098832
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1726.168699943
Atomization energy at 298.15 K (kcal/mol): -1736.023728788
Atomization enthalpy at 298.15 K (kcal/mol): -1745.506644796
Atomization free energy at 298.15 K (kcal/mol): -1610.306065692