Molecule SMILES: CCN1C=NCC1=NC
Rotational constants A, B, C (GHz): 1.96262, 1.61872, 0.95878
Dipole moment mu (Debye): 1.3491
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1278.802
Zero-point vibrational energy (Hartree): 0.171096
Internal energy at 0 K (Hartree): -399.356438
Internal energy at 298.15 K (Hartree): -399.346803
Enthalpy at 298.15 K (Hartree): -399.345858
Free energy at 298.15 K (Hartree): -399.392265
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1895.84274098
Atomization energy at 298.15 K (kcal/mol): -1907.5715116991
Atomization enthalpy at 298.15 K (kcal/mol): -1918.832788213
Atomization free energy at 298.15 K (kcal/mol): -1761.715829775