Molecule SMILES: CCC1CC(N)(C1)C#N
Rotational constants A, B, C (GHz): 3.12649, 0.92146, 0.84061
Dipole moment mu (Debye): 2.9997
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1476.9713
Zero-point vibrational energy (Hartree): 0.182467
Internal energy at 0 K (Hartree): -383.278549
Internal energy at 298.15 K (Hartree): -383.268703
Enthalpy at 298.15 K (Hartree): -383.267758
Free energy at 298.15 K (Hartree): -383.313511
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -1995.570863823
Atomization energy at 298.15 K (kcal/mol): -2008.0564103961
Atomization enthalpy at 298.15 K (kcal/mol): -2019.910682915
Atomization free energy at 298.15 K (kcal/mol): -1854.5237833661