Molecule SMILES: CNc1ccc(n1C)O
Rotational constants A, B, C (GHz): 3.01331, 1.28251, 0.96484
Dipole moment mu (Debye): 0.1203
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1241.229
Zero-point vibrational energy (Hartree): 0.159216
Internal energy at 0 K (Hartree): -419.226342
Internal energy at 298.15 K (Hartree): -419.216617
Enthalpy at 298.15 K (Hartree): -419.215672
Free energy at 298.15 K (Hartree): -419.261152
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1826.477268611
Atomization energy at 298.15 K (kcal/mol): -1837.261010776
Atomization enthalpy at 298.15 K (kcal/mol): -1847.929291285
Atomization free energy at 298.15 K (kcal/mol): -1698.449744886