Molecule SMILES: NC(C#N)C1C2CCN12
Rotational constants A, B, C (GHz): 2.86626, 1.25337, 1.04537
Dipole moment mu (Debye): 3.8445
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1182.0684
Zero-point vibrational energy (Hartree): 0.149076
Internal energy at 0 K (Hartree): -398.076944
Internal energy at 298.15 K (Hartree): -398.068415
Enthalpy at 298.15 K (Hartree): -398.067471
Free energy at 298.15 K (Hartree): -398.11085
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1720.800360448
Atomization energy at 298.15 K (kcal/mol): -1731.4460506331
Atomization enthalpy at 298.15 K (kcal/mol): -1741.521962646
Atomization free energy at 298.15 K (kcal/mol): -1598.838966226