Molecule SMILES: CCC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 2.83948, 1.42799, 1.02299
Dipole moment mu (Debye): 5.5649
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1175.0604
Zero-point vibrational energy (Hartree): 0.150399
Internal energy at 0 K (Hartree): -398.176434
Internal energy at 298.15 K (Hartree): -398.168149
Enthalpy at 298.15 K (Hartree): -398.167205
Free energy at 298.15 K (Hartree): -398.209405
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1783.231230858
Atomization energy at 298.15 K (kcal/mol): -1794.0300332391
Atomization enthalpy at 298.15 K (kcal/mol): -1804.105945252
Atomization free energy at 298.15 K (kcal/mol): -1660.683115721