Molecule SMILES: Cc1c[nH]c2c1[nH]nc2
Rotational constants A, B, C (GHz): 3.26979, 1.63273, 1.09637
Dipole moment mu (Debye): 2.6945
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1053.4803
Zero-point vibrational energy (Hartree): 0.127827
Internal energy at 0 K (Hartree): -396.963816
Internal energy at 298.15 K (Hartree): -396.956247
Enthalpy at 298.15 K (Hartree): -396.955303
Free energy at 298.15 K (Hartree): -396.995593
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1650.15414221
Atomization energy at 298.15 K (kcal/mol): -1659.6251355471
Atomization enthalpy at 298.15 K (kcal/mol): -1668.51505555
Atomization free energy at 298.15 K (kcal/mol): -1540.227743099