Molecule SMILES: NC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 3.69995, 2.05894, 1.56341
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 810.3537
Zero-point vibrational energy (Hartree): 0.120792
Internal energy at 0 K (Hartree): -358.772998
Internal energy at 298.15 K (Hartree): -358.766098
Enthalpy at 298.15 K (Hartree): -358.765154
Free energy at 298.15 K (Hartree): -358.8038
Heat capacity at 298.15 K (cal/mol K): 26.676
Atomization energy at 0 K (kcal/mol): -1434.262180796
Atomization energy at 298.15 K (kcal/mol): -1443.263797401
Atomization enthalpy at 298.15 K (kcal/mol): -1451.561348908
Atomization free energy at 298.15 K (kcal/mol): -1332.851078815