Molecule SMILES: CC1CNC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.03476, 1.59915, 1.09358
Dipole moment mu (Debye): 3.526
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1093.0244
Zero-point vibrational energy (Hartree): 0.151625
Internal energy at 0 K (Hartree): -398.158659
Internal energy at 298.15 K (Hartree): -398.151074
Enthalpy at 298.15 K (Hartree): -398.150129
Free energy at 298.15 K (Hartree): -398.190619
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1772.077258383
Atomization energy at 298.15 K (kcal/mol): -1783.315317064
Atomization enthalpy at 298.15 K (kcal/mol): -1793.390601568
Atomization free energy at 298.15 K (kcal/mol): -1648.8947316471