Molecule SMILES: Cc1ccc(nc1)NC
Rotational constants A, B, C (GHz): 4.92239, 0.98626, 0.83164
Dipole moment mu (Debye): 1.7002
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1409.4742
Zero-point vibrational energy (Hartree): 0.160737
Internal energy at 0 K (Hartree): -382.141737
Internal energy at 298.15 K (Hartree): -382.132736
Enthalpy at 298.15 K (Hartree): -382.131792
Free energy at 298.15 K (Hartree): -382.175833
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1910.062722429
Atomization energy at 298.15 K (kcal/mol): -1921.301408619
Atomization enthalpy at 298.15 K (kcal/mol): -1931.970316637
Atomization free energy at 298.15 K (kcal/mol): -1781.84318095