Molecule SMILES: CC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.64067, 3.43451, 1.91803
Dipole moment mu (Debye): 3.2882
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 661.0574
Zero-point vibrational energy (Hartree): 0.115146
Internal energy at 0 K (Hartree): -320.785074
Internal energy at 298.15 K (Hartree): -320.778523
Enthalpy at 298.15 K (Hartree): -320.777578
Free energy at 298.15 K (Hartree): -320.815432
Heat capacity at 298.15 K (cal/mol K): 24.053
Atomization energy at 0 K (kcal/mol): -1345.688030428
Atomization energy at 298.15 K (kcal/mol): -1354.019467421
Atomization enthalpy at 298.15 K (kcal/mol): -1361.724022923
Atomization free energy at 298.15 K (kcal/mol): -1253.125432856