Molecule SMILES: CN=C1C=NNC(C)=C1
Rotational constants A, B, C (GHz): 3.7535, 1.12299, 0.87383
Dipole moment mu (Debye): 3.7928
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1329.9142
Zero-point vibrational energy (Hartree): 0.148322
Internal energy at 0 K (Hartree): -398.140493
Internal energy at 298.15 K (Hartree): -398.131613
Enthalpy at 298.15 K (Hartree): -398.130668
Free energy at 298.15 K (Hartree): -398.174161
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1760.677929889
Atomization energy at 298.15 K (kcal/mol): -1771.103364415
Atomization enthalpy at 298.15 K (kcal/mol): -1781.178648919
Atomization free energy at 298.15 K (kcal/mol): -1638.567188525