Molecule SMILES: N#CC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.87591, 2.00428, 1.42381
Dipole moment mu (Debye): 2.1712
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 886.2955
Zero-point vibrational energy (Hartree): 0.120028
Internal energy at 0 K (Hartree): -358.79422
Internal energy at 298.15 K (Hartree): -358.786797
Enthalpy at 298.15 K (Hartree): -358.785853
Free energy at 298.15 K (Hartree): -358.826218
Heat capacity at 298.15 K (cal/mol K): 27.139
Atomization energy at 0 K (kcal/mol): -1447.579176794
Atomization energy at 298.15 K (kcal/mol): -1456.252606192
Atomization enthalpy at 298.15 K (kcal/mol): -1464.550157699
Atomization free energy at 298.15 K (kcal/mol): -1346.918575577