Molecule SMILES: N#CC1NCC11CN1
Rotational constants A, B, C (GHz): 3.11585, 1.94757, 1.37265
Dipole moment mu (Debye): 3.3097
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 888.4459
Zero-point vibrational energy (Hartree): 0.120314
Internal energy at 0 K (Hartree): -358.795202
Internal energy at 298.15 K (Hartree): -358.788022
Enthalpy at 298.15 K (Hartree): -358.787078
Free energy at 298.15 K (Hartree): -358.82682
Heat capacity at 298.15 K (cal/mol K): 26.584
Atomization energy at 0 K (kcal/mol): -1448.195390632
Atomization energy at 298.15 K (kcal/mol): -1457.021304717
Atomization enthalpy at 298.15 K (kcal/mol): -1465.318856224
Atomization free energy at 298.15 K (kcal/mol): -1347.296335995