Molecule SMILES: NC1(CC1N1CC1)C#N
Rotational constants A, B, C (GHz): 3.32337, 0.99893, 0.97701
Dipole moment mu (Debye): 4.9444
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1290.729
Zero-point vibrational energy (Hartree): 0.147525
Internal energy at 0 K (Hartree): -398.082967
Internal energy at 298.15 K (Hartree): -398.074025
Enthalpy at 298.15 K (Hartree): -398.07308
Free energy at 298.15 K (Hartree): -398.116835
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1724.579847155
Atomization energy at 298.15 K (kcal/mol): -1734.966376123
Atomization enthalpy at 298.15 K (kcal/mol): -1745.041660627
Atomization free energy at 298.15 K (kcal/mol): -1602.594607591