Molecule SMILES: CC1N2C(=N)CC12C#N
Rotational constants A, B, C (GHz): 2.8371, 1.36809, 1.09385
Dipole moment mu (Debye): 4.5254
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1113.9751
Zero-point vibrational energy (Hartree): 0.124009
Internal energy at 0 K (Hartree): -396.902252
Internal energy at 298.15 K (Hartree): -396.894002
Enthalpy at 298.15 K (Hartree): -396.893057
Free energy at 298.15 K (Hartree): -396.935087
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1611.522178134
Atomization energy at 298.15 K (kcal/mol): -1620.565837842
Atomization enthalpy at 298.15 K (kcal/mol): -1629.455130336
Atomization free energy at 298.15 K (kcal/mol): -1502.259683545