Molecule SMILES: CN1CC1(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.26957, 1.48342, 1.15397
Dipole moment mu (Debye): 2.5867
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1132.3784
Zero-point vibrational energy (Hartree): 0.147705
Internal energy at 0 K (Hartree): -398.08116
Internal energy at 298.15 K (Hartree): -398.072299
Enthalpy at 298.15 K (Hartree): -398.071355
Free energy at 298.15 K (Hartree): -398.114775
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1723.445938392
Atomization energy at 298.15 K (kcal/mol): -1733.883295589
Atomization enthalpy at 298.15 K (kcal/mol): -1743.959207602
Atomization free energy at 298.15 K (kcal/mol): -1601.301939051