Molecule SMILES: Cc1c(nc(o1)N)OC
Rotational constants A, B, C (GHz): 2.31651, 1.48452, 0.91593
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1252.8946
Zero-point vibrational energy (Hartree): 0.135453
Internal energy at 0 K (Hartree): -455.179767
Internal energy at 298.15 K (Hartree): -455.170381
Enthalpy at 298.15 K (Hartree): -455.169436
Free energy at 298.15 K (Hartree): -455.21454
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1660.9178040871
Atomization energy at 298.15 K (kcal/mol): -1670.1365388061
Atomization enthalpy at 298.15 K (kcal/mol): -1679.6188273051
Atomization free energy at 298.15 K (kcal/mol): -1545.982000629