Molecule SMILES: Cc1c(cc(o1)N)NC
Rotational constants A, B, C (GHz): 2.42184, 1.30687, 0.87136
Dipole moment mu (Debye): 1.9506
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.16
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1342.7242
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -419.229388
Internal energy at 298.15 K (Hartree): -419.219487
Enthalpy at 298.15 K (Hartree): -419.218543
Free energy at 298.15 K (Hartree): -419.264513
Heat capacity at 298.15 K (cal/mol K): 35.695
Atomization energy at 0 K (kcal/mol): -1828.388661025
Atomization energy at 298.15 K (kcal/mol): -1839.0619616061
Atomization enthalpy at 298.15 K (kcal/mol): -1849.730869624
Atomization free energy at 298.15 K (kcal/mol): -1700.558802635