Molecule SMILES: Cc1nc(on1)OC
Rotational constants A, B, C (GHz): 7.19126, 1.35628, 1.15766
Dipole moment mu (Debye): 1.6151
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1005.5553
Zero-point vibrational energy (Hartree): 0.106868
Internal energy at 0 K (Hartree): -415.865407
Internal energy at 298.15 K (Hartree): -415.857792
Enthalpy at 298.15 K (Hartree): -415.856848
Free energy at 298.15 K (Hartree): -415.897598
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1367.8447457091
Atomization energy at 298.15 K (kcal/mol): -1375.5085131261
Atomization enthalpy at 298.15 K (kcal/mol): -1383.213068628
Atomization free energy at 298.15 K (kcal/mol): -1273.7867941901