Molecule SMILES: CNc1ccccc1
Rotational constants A, B, C (GHz): 4.9935, 1.51768, 1.17586
Dipole moment mu (Debye): 1.7721
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1013.9904
Zero-point vibrational energy (Hartree): 0.144989
Internal energy at 0 K (Hartree): -326.790318
Internal energy at 298.15 K (Hartree): -326.783071
Enthalpy at 298.15 K (Hartree): -326.782127
Free energy at 298.15 K (Hartree): -326.821626
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1742.338979364
Atomization energy at 298.15 K (kcal/mol): -1752.901210852
Atomization enthalpy at 298.15 K (kcal/mol): -1762.384754369
Atomization free energy at 298.15 K (kcal/mol): -1628.490649003