Molecule SMILES: CNc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.90242, 1.93564, 1.66111
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 766.8327
Zero-point vibrational energy (Hartree): 0.127397
Internal energy at 0 K (Hartree): -304.721921
Internal energy at 298.15 K (Hartree): -304.71512
Enthalpy at 298.15 K (Hartree): -304.714175
Free energy at 298.15 K (Hartree): -304.752964
Heat capacity at 298.15 K (cal/mol K): 25.007
Atomization energy at 0 K (kcal/mol): -1454.663125895
Atomization energy at 298.15 K (kcal/mol): -1463.726865891
Atomization enthalpy at 298.15 K (kcal/mol): -1472.024417398
Atomization free energy at 298.15 K (kcal/mol): -1356.152998021