Molecule SMILES: Cc1c(onc1NC)N
Rotational constants A, B, C (GHz): 3.1286, 1.23643, 0.89813
Dipole moment mu (Debye): 3.4404
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1287.9468
Zero-point vibrational energy (Hartree): 0.147442
Internal energy at 0 K (Hartree): -435.266723
Internal energy at 298.15 K (Hartree): -435.25705
Enthalpy at 298.15 K (Hartree): -435.256106
Free energy at 298.15 K (Hartree): -435.301335
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1703.212538196
Atomization energy at 298.15 K (kcal/mol): -1713.139730576
Atomization enthalpy at 298.15 K (kcal/mol): -1723.215642589
Atomization free energy at 298.15 K (kcal/mol): -1581.438141656