Molecule SMILES: CN1CC1C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.27316, 1.45564, 1.19667
Dipole moment mu (Debye): 3.652
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1120.6297
Zero-point vibrational energy (Hartree): 0.14733
Internal energy at 0 K (Hartree): -398.071923
Internal energy at 298.15 K (Hartree): -398.063043
Enthalpy at 298.15 K (Hartree): -398.062099
Free energy at 298.15 K (Hartree): -398.105829
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1717.6496377591
Atomization energy at 298.15 K (kcal/mol): -1728.075072285
Atomization enthalpy at 298.15 K (kcal/mol): -1738.150984298
Atomization free energy at 298.15 K (kcal/mol): -1595.6882435371