Molecule SMILES: Cc1c2c(c[nH]1)nn[nH]2
Rotational constants A, B, C (GHz): 3.46837, 1.60803, 1.10625
Dipole moment mu (Debye): 5.5971
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1029.4235
Zero-point vibrational energy (Hartree): 0.115207
Internal energy at 0 K (Hartree): -412.991748
Internal energy at 298.15 K (Hartree): -412.984226
Enthalpy at 298.15 K (Hartree): -412.983282
Free energy at 298.15 K (Hartree): -413.024501
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1519.077552254
Atomization energy at 298.15 K (kcal/mol): -1527.688858261
Atomization enthalpy at 298.15 K (kcal/mol): -1535.985782259
Atomization free energy at 298.15 K (kcal/mol): -1416.140975894