Molecule SMILES: CN=C1C=NNC(N)=C1
Rotational constants A, B, C (GHz): 3.82421, 1.13195, 0.87966
Dipole moment mu (Debye): 4.2484
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1291.0769
Zero-point vibrational energy (Hartree): 0.137569
Internal energy at 0 K (Hartree): -414.18937
Internal energy at 298.15 K (Hartree): -414.180745
Enthalpy at 298.15 K (Hartree): -414.179801
Free energy at 298.15 K (Hartree): -414.22255
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1642.744515938
Atomization energy at 298.15 K (kcal/mol): -1652.440785006
Atomization enthalpy at 298.15 K (kcal/mol): -1661.923701014
Atomization free energy at 298.15 K (kcal/mol): -1526.704924149