Molecule SMILES: Cc1ncc(o1)COC
Rotational constants A, B, C (GHz): 4.42185, 0.85987, 0.75703
Dipole moment mu (Debye): 2.0421
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1533.0744
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -439.114509
Internal energy at 298.15 K (Hartree): -439.105269
Enthalpy at 298.15 K (Hartree): -439.104325
Free energy at 298.15 K (Hartree): -439.149623
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1768.571993109
Atomization energy at 298.15 K (kcal/mol): -1778.7715243951
Atomization enthalpy at 298.15 K (kcal/mol): -1788.847436408
Atomization free energy at 298.15 K (kcal/mol): -1647.4727962531