Molecule SMILES: COc1cnc(o1)N
Rotational constants A, B, C (GHz): 5.09612, 1.47824, 1.20316
Dipole moment mu (Debye): 2.1879
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 967.648
Zero-point vibrational energy (Hartree): 0.107837
Internal energy at 0 K (Hartree): -415.878028
Internal energy at 298.15 K (Hartree): -415.870444
Enthalpy at 298.15 K (Hartree): -415.869499
Free energy at 298.15 K (Hartree): -415.910286
Heat capacity at 298.15 K (cal/mol K): 27.079
Atomization energy at 0 K (kcal/mol): -1375.764536798
Atomization energy at 298.15 K (kcal/mol): -1383.4477569941
Atomization enthalpy at 298.15 K (kcal/mol): -1391.1516849871
Atomization free energy at 298.15 K (kcal/mol): -1281.748628382