Molecule SMILES: CNc1ccc([nH]1)OC
Rotational constants A, B, C (GHz): 4.82652, 0.87665, 0.78493
Dipole moment mu (Debye): 0.3066
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1496.8524
Zero-point vibrational energy (Hartree): 0.159693
Internal energy at 0 K (Hartree): -419.219023
Internal energy at 298.15 K (Hartree): -419.209527
Enthalpy at 298.15 K (Hartree): -419.208583
Free energy at 298.15 K (Hartree): -419.253922
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1821.88453024
Atomization energy at 298.15 K (kcal/mol): -1832.811971966
Atomization enthalpy at 298.15 K (kcal/mol): -1843.480879984
Atomization free energy at 298.15 K (kcal/mol): -1693.912854816