Molecule SMILES: CN1C=NC(=N)C(C)=C1
Rotational constants A, B, C (GHz): 3.03823, 1.40599, 0.97278
Dipole moment mu (Debye): 5.9301
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1207.4661
Zero-point vibrational energy (Hartree): 0.149384
Internal energy at 0 K (Hartree): -398.174258
Internal energy at 298.15 K (Hartree): -398.165619
Enthalpy at 298.15 K (Hartree): -398.164675
Free energy at 298.15 K (Hartree): -398.20776
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1781.865771274
Atomization energy at 298.15 K (kcal/mol): -1792.442435469
Atomization enthalpy at 298.15 K (kcal/mol): -1802.518347482
Atomization free energy at 298.15 K (kcal/mol): -1659.650863416