Molecule SMILES: NC1CC1(N)C#N
Rotational constants A, B, C (GHz): 4.84862, 1.95478, 1.75602
Dipole moment mu (Debye): 5.4701
Isotropic polarizability alpha (Bohr^3): 58.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 745.4497
Zero-point vibrational energy (Hartree): 0.114517
Internal energy at 0 K (Hartree): -320.740782
Internal energy at 298.15 K (Hartree): -320.733558
Enthalpy at 298.15 K (Hartree): -320.732614
Free energy at 298.15 K (Hartree): -320.771532
Heat capacity at 298.15 K (cal/mol K): 26.919
Atomization energy at 0 K (kcal/mol): -1317.8944018
Atomization energy at 298.15 K (kcal/mol): -1325.803525236
Atomization enthalpy at 298.15 K (kcal/mol): -1333.508708247
Atomization free energy at 298.15 K (kcal/mol): -1225.577787756