Molecule SMILES: CN1CC1C1=CN=NN1
Rotational constants A, B, C (GHz): 3.86398, 1.10062, 1.08998
Dipole moment mu (Debye): 3.9633
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1164.747
Zero-point vibrational energy (Hartree): 0.137666
Internal energy at 0 K (Hartree): -414.15005
Internal energy at 298.15 K (Hartree): -414.142094
Enthalpy at 298.15 K (Hartree): -414.14115
Free energy at 298.15 K (Hartree): -414.18401
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1618.0708620581
Atomization energy at 298.15 K (kcal/mol): -1628.186934647
Atomization enthalpy at 298.15 K (kcal/mol): -1637.669850655
Atomization free energy at 298.15 K (kcal/mol): -1502.520727289