Molecule SMILES: CC1CNC2=CC=NN12
Rotational constants A, B, C (GHz): 2.96187, 1.74432, 1.14722
Dipole moment mu (Debye): 3.3804
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1054.0108
Zero-point vibrational energy (Hartree): 0.1517
Internal energy at 0 K (Hartree): -398.152604
Internal energy at 298.15 K (Hartree): -398.145173
Enthalpy at 298.15 K (Hartree): -398.144229
Free energy at 298.15 K (Hartree): -398.184462
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1768.277691388
Atomization energy at 298.15 K (kcal/mol): -1779.6123864551
Atomization enthalpy at 298.15 K (kcal/mol): -1789.688298468
Atomization free energy at 298.15 K (kcal/mol): -1645.031158734