Molecule SMILES: CC1CCN(CC#N)C1
Rotational constants A, B, C (GHz): 3.34566, 0.95692, 0.8959
Dipole moment mu (Debye): 3.3311
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1400.6833
Zero-point vibrational energy (Hartree): 0.18381
Internal energy at 0 K (Hartree): -383.290235
Internal energy at 298.15 K (Hartree): -383.280925
Enthalpy at 298.15 K (Hartree): -383.279981
Free energy at 298.15 K (Hartree): -383.325664
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -2002.903933997
Atomization energy at 298.15 K (kcal/mol): -2015.7258253941
Atomization enthalpy at 298.15 K (kcal/mol): -2027.580725422
Atomization free energy at 298.15 K (kcal/mol): -1862.1499002431