Molecule SMILES: COc1ncc(cn1)N
Rotational constants A, B, C (GHz): 5.09914, 1.06665, 0.88787
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1267.8434
Zero-point vibrational energy (Hartree): 0.126043
Internal energy at 0 K (Hartree): -434.118197
Internal energy at 298.15 K (Hartree): -434.110037
Enthalpy at 298.15 K (Hartree): -434.109093
Free energy at 298.15 K (Hartree): -434.150929
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1610.3537563761
Atomization energy at 298.15 K (kcal/mol): -1619.453264385
Atomization enthalpy at 298.15 K (kcal/mol): -1628.343184388
Atomization free energy at 298.15 K (kcal/mol): -1500.7706046881