Molecule SMILES: Cc1cc(n(c1)C)NC
Rotational constants A, B, C (GHz): 2.88999, 1.18237, 0.89744
Dipole moment mu (Debye): 1.366
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1373.8571
Zero-point vibrational energy (Hartree): 0.182598
Internal energy at 0 K (Hartree): -383.301523
Internal energy at 298.15 K (Hartree): -383.291397
Enthalpy at 298.15 K (Hartree): -383.290453
Free energy at 298.15 K (Hartree): -383.336903
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -2009.987255589
Atomization energy at 298.15 K (kcal/mol): -2022.2970996421
Atomization enthalpy at 298.15 K (kcal/mol): -2034.15199967
Atomization free energy at 298.15 K (kcal/mol): -1869.202473894