Molecule SMILES: CC1(CN1)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.68476, 1.30079, 1.06158
Dipole moment mu (Debye): 2.0832
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1130.4303
Zero-point vibrational energy (Hartree): 0.138483
Internal energy at 0 K (Hartree): -414.188671
Internal energy at 298.15 K (Hartree): -414.180801
Enthalpy at 298.15 K (Hartree): -414.179857
Free energy at 298.15 K (Hartree): -414.221829
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1642.305887147
Atomization energy at 298.15 K (kcal/mol): -1652.47592551
Atomization enthalpy at 298.15 K (kcal/mol): -1661.9588415181
Atomization free energy at 298.15 K (kcal/mol): -1526.25249016