Molecule SMILES: Cc1c(n(cc1N)C)C
Rotational constants A, B, C (GHz): 2.39461, 1.49656, 0.93854
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.166
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1289.4746
Zero-point vibrational energy (Hartree): 0.181587
Internal energy at 0 K (Hartree): -383.311769
Internal energy at 298.15 K (Hartree): -383.301031
Enthalpy at 298.15 K (Hartree): -383.300087
Free energy at 298.15 K (Hartree): -383.348338
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -2016.416712803
Atomization energy at 298.15 K (kcal/mol): -2028.3425213481
Atomization enthalpy at 298.15 K (kcal/mol): -2040.197421376
Atomization free energy at 298.15 K (kcal/mol): -1876.378039309