Molecule SMILES: CNc1cc(oc1)OC
Rotational constants A, B, C (GHz): 6.23842, 0.85287, 0.75878
Dipole moment mu (Debye): 0.8485
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1498.2797
Zero-point vibrational energy (Hartree): 0.147001
Internal energy at 0 K (Hartree): -439.090383
Internal energy at 298.15 K (Hartree): -439.081036
Enthalpy at 298.15 K (Hartree): -439.080092
Free energy at 298.15 K (Hartree): -439.125322
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1753.432710975
Atomization energy at 298.15 K (kcal/mol): -1763.565098798
Atomization enthalpy at 298.15 K (kcal/mol): -1773.641010811
Atomization free energy at 298.15 K (kcal/mol): -1632.223700044