Molecule SMILES: CCC1CCC(N1)C#N
Rotational constants A, B, C (GHz): 2.72505, 1.05005, 0.84215
Dipole moment mu (Debye): 4.97
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1429.3498
Zero-point vibrational energy (Hartree): 0.184122
Internal energy at 0 K (Hartree): -383.294923
Internal energy at 298.15 K (Hartree): -383.285549
Enthalpy at 298.15 K (Hartree): -383.284605
Free energy at 298.15 K (Hartree): -383.330411
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -2005.845696189
Atomization energy at 298.15 K (kcal/mol): -2018.6274270101
Atomization enthalpy at 298.15 K (kcal/mol): -2030.482327038
Atomization free energy at 298.15 K (kcal/mol): -1865.1286854661