Molecule SMILES: COc1ccnc(n1)N
Rotational constants A, B, C (GHz): 2.97399, 1.41875, 0.96675
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1169.6825
Zero-point vibrational energy (Hartree): 0.126633
Internal energy at 0 K (Hartree): -434.140286
Internal energy at 298.15 K (Hartree): -434.132267
Enthalpy at 298.15 K (Hartree): -434.131323
Free energy at 298.15 K (Hartree): -434.172803
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1624.214802677
Atomization energy at 298.15 K (kcal/mol): -1633.402789455
Atomization enthalpy at 298.15 K (kcal/mol): -1642.292709458
Atomization free energy at 298.15 K (kcal/mol): -1514.496736554