Molecule SMILES: Cc1c([nH]nc1NC)N
Rotational constants A, B, C (GHz): 3.13041, 1.22164, 0.89166
Dipole moment mu (Debye): 2.3634
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1309.2522
Zero-point vibrational energy (Hartree): 0.16022
Internal energy at 0 K (Hartree): -415.406018
Internal energy at 298.15 K (Hartree): -415.396041
Enthalpy at 298.15 K (Hartree): -415.395096
Free energy at 298.15 K (Hartree): -415.440604
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1778.350465856
Atomization energy at 298.15 K (kcal/mol): -1788.975448244
Atomization enthalpy at 298.15 K (kcal/mol): -1799.643728753
Atomization free energy at 298.15 K (kcal/mol): -1649.822189949