Molecule SMILES: CCC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.15553, 0.94315, 0.90227
Dipole moment mu (Debye): 3.219
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1415.5969
Zero-point vibrational energy (Hartree): 0.184284
Internal energy at 0 K (Hartree): -383.294449
Internal energy at 298.15 K (Hartree): -383.285079
Enthalpy at 298.15 K (Hartree): -383.284135
Free energy at 298.15 K (Hartree): -383.329394
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -2005.548256923
Atomization energy at 298.15 K (kcal/mol): -2018.3324977801
Atomization enthalpy at 298.15 K (kcal/mol): -2030.187397808
Atomization free energy at 298.15 K (kcal/mol): -1864.490508813