Molecule SMILES: CNc1cc(oc1)N
Rotational constants A, B, C (GHz): 6.85465, 1.22936, 1.05312
Dipole moment mu (Debye): 1.156
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1096.1647
Zero-point vibrational energy (Hartree): 0.131404
Internal energy at 0 K (Hartree): -379.935035
Internal energy at 298.15 K (Hartree): -379.926966
Enthalpy at 298.15 K (Hartree): -379.926022
Free energy at 298.15 K (Hartree): -379.967199
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1547.8701752101
Atomization energy at 298.15 K (kcal/mol): -1557.026786538
Atomization enthalpy at 298.15 K (kcal/mol): -1565.91733405
Atomization free energy at 298.15 K (kcal/mol): -1440.680342848