Molecule SMILES: Cc1c[nH]c2c1nn[nH]2
Rotational constants A, B, C (GHz): 3.3158, 1.65844, 1.1131
Dipole moment mu (Debye): 5.6909
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1026.1007
Zero-point vibrational energy (Hartree): 0.115075
Internal energy at 0 K (Hartree): -412.993742
Internal energy at 298.15 K (Hartree): -412.986172
Enthalpy at 298.15 K (Hartree): -412.985228
Free energy at 298.15 K (Hartree): -413.025626
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1520.3288052
Atomization energy at 298.15 K (kcal/mol): -1528.9099907751
Atomization enthalpy at 298.15 K (kcal/mol): -1537.206914773
Atomization free energy at 298.15 K (kcal/mol): -1416.846923519