Molecule SMILES: COc1cnc(nc1)N
Rotational constants A, B, C (GHz): 5.13038, 1.04543, 0.87376
Dipole moment mu (Debye): 1.5956
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1280.3258
Zero-point vibrational energy (Hartree): 0.12627
Internal energy at 0 K (Hartree): -434.118478
Internal energy at 298.15 K (Hartree): -434.110455
Enthalpy at 298.15 K (Hartree): -434.109511
Free energy at 298.15 K (Hartree): -434.151158
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1610.530086405
Atomization energy at 298.15 K (kcal/mol): -1619.7155631471
Atomization enthalpy at 298.15 K (kcal/mol): -1628.60548315
Atomization free energy at 298.15 K (kcal/mol): -1500.9143042491