Molecule SMILES: Cc1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.38855, 2.01185, 1.27899
Dipole moment mu (Debye): 3.6916
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 916.2659
Zero-point vibrational energy (Hartree): 0.119526
Internal energy at 0 K (Hartree): -395.978521
Internal energy at 298.15 K (Hartree): -395.970404
Enthalpy at 298.15 K (Hartree): -395.96946
Free energy at 298.15 K (Hartree): -396.010812
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1426.55386024
Atomization energy at 298.15 K (kcal/mol): -1434.791170883
Atomization enthalpy at 298.15 K (kcal/mol): -1443.0887223901
Atomization free energy at 298.15 K (kcal/mol): -1325.821095488