Molecule SMILES: Cc1c(n(cn1)C)C
Rotational constants A, B, C (GHz): 3.32703, 1.98352, 1.27222
Dipole moment mu (Debye): 3.7207
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 975.7154
Zero-point vibrational energy (Hartree): 0.153966
Internal energy at 0 K (Hartree): -344.038598
Internal energy at 298.15 K (Hartree): -344.029862
Enthalpy at 298.15 K (Hartree): -344.028918
Free energy at 298.15 K (Hartree): -344.071997
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1749.190122626
Atomization energy at 298.15 K (kcal/mol): -1759.705918448
Atomization enthalpy at 298.15 K (kcal/mol): -1769.78245797
Atomization free energy at 298.15 K (kcal/mol): -1629.660325779