Molecule SMILES: CC1C2C(C#N)N2C1=N
Rotational constants A, B, C (GHz): 2.14614, 1.6067, 1.50858
Dipole moment mu (Debye): 3.9668
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 997.1224
Zero-point vibrational energy (Hartree): 0.124313
Internal energy at 0 K (Hartree): -396.898117
Internal energy at 298.15 K (Hartree): -396.889948
Enthalpy at 298.15 K (Hartree): -396.889004
Free energy at 298.15 K (Hartree): -396.930867
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1608.927428419
Atomization energy at 298.15 K (kcal/mol): -1618.0219163561
Atomization enthalpy at 298.15 K (kcal/mol): -1626.911836359
Atomization free energy at 298.15 K (kcal/mol): -1499.611595565