Molecule SMILES: C1OC2C1N1C=CC=C21
Rotational constants A, B, C (GHz): 4.102, 1.54517, 1.31902
Dipole moment mu (Debye): 2.1733
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 956.413
Zero-point vibrational energy (Hartree): 0.127251
Internal energy at 0 K (Hartree): -400.716652
Internal energy at 298.15 K (Hartree): -400.710235
Enthalpy at 298.15 K (Hartree): -400.709291
Free energy at 298.15 K (Hartree): -400.747616
Heat capacity at 298.15 K (cal/mol K): 25.569
Atomization energy at 0 K (kcal/mol): -1655.931617573
Atomization energy at 298.15 K (kcal/mol): -1666.1261287871
Atomization enthalpy at 298.15 K (kcal/mol): -1675.01604879
Atomization free energy at 298.15 K (kcal/mol): -1545.8552438111