Molecule SMILES: C1C2OC3=CC=CN3C12
Rotational constants A, B, C (GHz): 4.03452, 1.67196, 1.29881
Dipole moment mu (Debye): 2.7457
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 945.1923
Zero-point vibrational energy (Hartree): 0.127167
Internal energy at 0 K (Hartree): -400.753415
Internal energy at 298.15 K (Hartree): -400.747035
Enthalpy at 298.15 K (Hartree): -400.746091
Free energy at 298.15 K (Hartree): -400.784032
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1679.0007309401
Atomization energy at 298.15 K (kcal/mol): -1689.218459987
Atomization enthalpy at 298.15 K (kcal/mol): -1698.10837999
Atomization free energy at 298.15 K (kcal/mol): -1568.7066115551