Molecule SMILES: Cc1c2c(c[nH]1)[nH]nn2
Rotational constants A, B, C (GHz): 3.39228, 1.642, 1.11414
Dipole moment mu (Debye): 5.0646
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1024.0249
Zero-point vibrational energy (Hartree): 0.115229
Internal energy at 0 K (Hartree): -412.993375
Internal energy at 298.15 K (Hartree): -412.9859
Enthalpy at 298.15 K (Hartree): -412.984955
Free energy at 298.15 K (Hartree): -413.025553
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1520.098509397
Atomization energy at 298.15 K (kcal/mol): -1528.739308327
Atomization enthalpy at 298.15 K (kcal/mol): -1537.035604816
Atomization free energy at 298.15 K (kcal/mol): -1416.801115362